NP-MRD: Showing NP-Card for 1-O-alpha-L-(rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid (NP0034608)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-20 18:17:22 UTC

Updated at

2021-06-30 00:05:07 UTC

NP-MRD ID

NP0034608

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-O-alpha-L-(rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid

Provided By

JEOL Database JEOL Logo

Description

CHEMBL538895 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. 1-O-alpha-L-(rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid is found in Combretum sundaicum , Lantana camara. It was first documented in 2009 (Litaudon, M., et al.). Based on a literature review very few articles have been published on CHEMBL538895.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120173D          

113118  0  0  0  0            999 V2000
   -5.6067    1.7630    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238    1.0256   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146    0.9043   -2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    0.5263   -1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -0.3171   -2.2164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4833   -1.2142   -1.8508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2041   -2.0590   -3.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -0.3269   -1.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7569    0.6674   -2.4661 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1170    1.7477   -1.8276 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3628    1.2140   -1.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3892    0.7382   -2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    0.0185   -0.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1768   -0.5597    0.5840 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1047    0.4805    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    1.7994    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932    2.8142    1.5633 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.2322    2.5891 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8131    3.3176    3.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8984    2.6340    4.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    4.0592    4.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    3.6615    4.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010    5.2398    4.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785    4.2775    2.3348 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4914    4.8424    1.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7006    3.7523    0.5466 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6707    2.9805   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    4.4576   -0.3034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7082    3.4710   -1.0422 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0335    2.3873   -0.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9574    3.1206    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -1.0936   -0.7373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6772   -2.0399   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -1.9898    0.4345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0603   -1.1268    1.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -1.6908    2.7945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2676   -2.2651    3.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434   -1.3116    3.2333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6079   -2.0778    3.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -0.1919    4.2422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0664    0.8165    4.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    0.4509    3.9362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3885    1.3738    4.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -0.6115    3.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3776   -1.1871    5.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -2.8949   -0.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9134   -2.1095   -0.6447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9030   -3.0767   -1.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462   -2.9780   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256   -4.0619   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117   -2.1348    0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9371    2.6223    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6398    2.1217    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824    1.0907    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -0.9523   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    0.3170   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266   -2.5080   -3.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -2.8896   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -1.4498   -3.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.3047   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975    1.1832   -2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    0.1696   -3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    2.2973   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    2.4643   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    0.5296   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.1601   -2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    1.4856   -2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    0.4938    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -1.1841    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -1.2000   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    0.0798    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    3.4415    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    1.5492    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.6246    3.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805    2.0447    3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    3.3705    4.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544    1.9602    4.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    5.5641    5.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    3.7575    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    5.1147    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    5.5083    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    5.4759    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957    2.5173    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    3.6552   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    2.1740   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    5.1200   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    5.1080    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    3.0157   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    4.0413   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    3.8453    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    2.4340    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    3.7037    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -1.6667   -2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -3.0323   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -2.2332   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -2.6227    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -2.4993    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -0.8803    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -2.5330    4.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -1.4285    3.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -2.8994    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -0.5956    5.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894    1.5760    4.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    1.0442    3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    0.8736    5.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.1311    3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -1.9417    5.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -3.4427    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -3.6794   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -1.4644    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1353   -3.9420   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0146   -3.9920   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996   -5.0397   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  1  0  0  0  0
 49 50  1  0  0  0  0
 36 37  1  0  0  0  0
 49 51  2  0  0  0  0
 37 38  1  0  0  0  0
 13 14  1  0  0  0  0
 11 30  1  0  0  0  0
 16 15  2  0  0  0  0
 15 14  1  0  0  0  0
 16 30  1  0  0  0  0
 38 40  1  0  0  0  0
  2  4  1  0  0  0  0
  2  1  1  0  0  0  0
 16 17  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 26  1  0  0  0  0
 17 26  1  0  0  0  0
  2  3  2  0  0  0  0
 46 47  1  0  0  0  0
 42 43  1  0  0  0  0
 17 18  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 19  1  0  0  0  0
 19 18  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 30 31  1  1  0  0  0
 46 34  1  0  0  0  0
 19 21  1  1  0  0  0
 47  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 11 12  1  6  0  0  0
 32  8  1  0  0  0  0
 26 27  1  6  0  0  0
 40 42  1  0  0  0  0
 19 20  1  0  0  0  0
 42 44  1  0  0  0  0
 21 22  2  0  0  0  0
 48 49  1  0  0  0  0
 21 23  1  0  0  0  0
 44 36  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 47 48  1  0  0  0  0
 40 41  1  0  0  0  0
 44 45  1  0  0  0  0
 38 39  1  0  0  0  0
 45107  1  0  0  0  0
 41103  1  0  0  0  0
 40102  1  1  0  0  0
 36 97  1  6  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 39101  1  0  0  0  0
 38 98  1  6  0  0  0
 44106  1  6  0  0  0
 42104  1  6  0  0  0
 43105  1  0  0  0  0
 50111  1  0  0  0  0
 50112  1  0  0  0  0
 50113  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
 46108  1  0  0  0  0
 46109  1  0  0  0  0
 47110  1  1  0  0  0
 34 96  1  1  0  0  0
  8 60  1  1  0  0  0
  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  0  0  0  0
 10 64  1  0  0  0  0
 13 68  1  1  0  0  0
 15 71  1  0  0  0  0
 14 69  1  0  0  0  0
 14 70  1  0  0  0  0
 29 88  1  0  0  0  0
 29 89  1  0  0  0  0
 28 86  1  0  0  0  0
 28 87  1  0  0  0  0
 17 72  1  1  0  0  0
 25 81  1  0  0  0  0
 25 82  1  0  0  0  0
 24 79  1  0  0  0  0
 24 80  1  0  0  0  0
 18 73  1  0  0  0  0
 18 74  1  0  0  0  0
 31 90  1  0  0  0  0
 31 91  1  0  0  0  0
 31 92  1  0  0  0  0
  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
 33 93  1  0  0  0  0
 33 94  1  0  0  0  0
 33 95  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 12 67  1  0  0  0  0
 27 83  1  0  0  0  0
 27 84  1  0  0  0  0
 27 85  1  0  0  0  0
 20 75  1  0  0  0  0
 20 76  1  0  0  0  0
 20 77  1  0  0  0  0
 23 78  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
M  END

     RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
   -5.6067    1.7630    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238    1.0256   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146    0.9043   -2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    0.5263   -1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -0.3171   -2.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -1.2142   -1.8508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2041   -2.0590   -3.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -0.3269   -1.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7569    0.6674   -2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    1.7477   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    1.2140   -1.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3892    0.7382   -2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    0.0185   -0.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1768   -0.5597    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    0.4805    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    1.7994    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932    2.8142    1.5633 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.2322    2.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    3.3176    3.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8984    2.6340    4.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    4.0592    4.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    3.6615    4.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010    5.2398    4.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785    4.2775    2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    4.8424    1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    3.7523    0.5466 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6707    2.9805   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    4.4576   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    3.4710   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    2.3873   -0.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9574    3.1206    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -1.0936   -0.7373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6772   -2.0399   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -1.9898    0.4345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0603   -1.1268    1.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -1.6908    2.7945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2676   -2.2651    3.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434   -1.3116    3.2333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6079   -2.0778    3.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -0.1919    4.2422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0664    0.8165    4.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    0.4509    3.9362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3885    1.3738    4.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -0.6115    3.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3776   -1.1871    5.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -2.8949   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134   -2.1095   -0.6447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9030   -3.0767   -1.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462   -2.9780   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256   -4.0619   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117   -2.1348    0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9371    2.6223    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6398    2.1217    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824    1.0907    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -0.9523   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    0.3170   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266   -2.5080   -3.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -2.8896   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -1.4498   -3.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.3047   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975    1.1832   -2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    0.1696   -3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    2.2973   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    2.4643   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    0.5296   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.1601   -2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    1.4856   -2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    0.4938    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -1.1841    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -1.2000   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    0.0798    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    3.4415    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    1.5492    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.6246    3.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805    2.0447    3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    3.3705    4.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544    1.9602    4.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    5.5641    5.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    3.7575    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    5.1147    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    5.5083    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    5.4759    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957    2.5173    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    3.6552   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    2.1740   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    5.1200   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    5.1080    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    3.0157   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    4.0413   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    3.8453    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    2.4340    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    3.7037    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -1.6667   -2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -3.0323   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -2.2332   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -2.6227    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -2.4993    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -0.8803    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -2.5330    4.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -1.4285    3.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -2.8994    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -0.5956    5.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894    1.5760    4.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    1.0442    3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    0.8736    5.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.1311    3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -1.9417    5.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -3.4427    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -3.6794   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -1.4644    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1353   -3.9420   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0146   -3.9920   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996   -5.0397   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 13  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 13 11  1  0
 49 50  1  0
 36 37  1  0
 49 51  2  0
 37 38  1  0
 13 14  1  0
 11 30  1  0
 16 15  2  0
 15 14  1  0
 16 30  1  0
 38 40  1  0
  2  4  1  0
  2  1  1  0
 16 17  1  0
 30 29  1  0
 29 28  1  0
 28 26  1  0
 17 26  1  0
  2  3  2  0
 46 47  1  0
 42 43  1  0
 17 18  1  0
 26 25  1  0
 25 24  1  0
 24 19  1  0
 19 18  1  0
 34 35  1  0
 36 35  1  0
 30 31  1  1
 46 34  1  0
 19 21  1  1
 47  6  1  0
  6  7  1  6
  6  8  1  0
 32 33  1  6
 32 34  1  0
 11 12  1  6
 32  8  1  0
 26 27  1  6
 40 42  1  0
 19 20  1  0
 42 44  1  0
 21 22  2  0
 48 49  1  0
 21 23  1  0
 44 36  1  0
  6  5  1  0
  5  4  1  0
 47 48  1  0
 40 41  1  0
 44 45  1  0
 38 39  1  0
 45107  1  0
 41103  1  0
 40102  1  1
 36 97  1  6
 39 99  1  0
 39100  1  0
 39101  1  0
 38 98  1  6
 44106  1  6
 42104  1  6
 43105  1  0
 50111  1  0
 50112  1  0
 50113  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 46108  1  0
 46109  1  0
 47110  1  1
 34 96  1  1
  8 60  1  1
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 13 68  1  1
 15 71  1  0
 14 69  1  0
 14 70  1  0
 29 88  1  0
 29 89  1  0
 28 86  1  0
 28 87  1  0
 17 72  1  1
 25 81  1  0
 25 82  1  0
 24 79  1  0
 24 80  1  0
 18 73  1  0
 18 74  1  0
 31 90  1  0
 31 91  1  0
 31 92  1  0
  7 57  1  0
  7 58  1  0
  7 59  1  0
 33 93  1  0
 33 94  1  0
 33 95  1  0
 12 65  1  0
 12 66  1  0
 12 67  1  0
 27 83  1  0
 27 84  1  0
 27 85  1  0
 20 75  1  0
 20 76  1  0
 20 77  1  0
 23 78  1  0
  5 55  1  0
  5 56  1  0
M  END


  Mrv1652306202120173D          

113118  0  0  0  0            999 V2000
   -5.6067    1.7630    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238    1.0256   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146    0.9043   -2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    0.5263   -1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -0.3171   -2.2164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4833   -1.2142   -1.8508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2041   -2.0590   -3.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -0.3269   -1.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7569    0.6674   -2.4661 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1170    1.7477   -1.8276 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3628    1.2140   -1.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3892    0.7382   -2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    0.0185   -0.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1768   -0.5597    0.5840 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1047    0.4805    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    1.7994    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932    2.8142    1.5633 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.2322    2.5891 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8131    3.3176    3.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8984    2.6340    4.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    4.0592    4.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    3.6615    4.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010    5.2398    4.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785    4.2775    2.3348 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4914    4.8424    1.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7006    3.7523    0.5466 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6707    2.9805   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    4.4576   -0.3034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7082    3.4710   -1.0422 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0335    2.3873   -0.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9574    3.1206    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -1.0936   -0.7373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6772   -2.0399   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -1.9898    0.4345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0603   -1.1268    1.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -1.6908    2.7945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2676   -2.2651    3.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434   -1.3116    3.2333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6079   -2.0778    3.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -0.1919    4.2422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0664    0.8165    4.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    0.4509    3.9362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3885    1.3738    4.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -0.6115    3.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3776   -1.1871    5.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -2.8949   -0.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9134   -2.1095   -0.6447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9030   -3.0767   -1.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462   -2.9780   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256   -4.0619   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117   -2.1348    0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9371    2.6223    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6398    2.1217    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824    1.0907    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -0.9523   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    0.3170   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266   -2.5080   -3.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -2.8896   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -1.4498   -3.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.3047   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975    1.1832   -2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    0.1696   -3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    2.2973   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    2.4643   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    0.5296   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.1601   -2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    1.4856   -2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    0.4938    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -1.1841    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -1.2000   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    0.0798    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    3.4415    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    1.5492    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.6246    3.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805    2.0447    3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    3.3705    4.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544    1.9602    4.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    5.5641    5.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    3.7575    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    5.1147    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    5.5083    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    5.4759    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957    2.5173    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    3.6552   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    2.1740   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    5.1200   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    5.1080    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    3.0157   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    4.0413   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    3.8453    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    2.4340    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    3.7037    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -1.6667   -2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -3.0323   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -2.2332   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -2.6227    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -2.4993    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -0.8803    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -2.5330    4.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -1.4285    3.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -2.8994    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -0.5956    5.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894    1.5760    4.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    1.0442    3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    0.8736    5.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.1311    3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -1.9417    5.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -3.4427    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -3.6794   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -1.4644    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1353   -3.9420   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0146   -3.9920   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996   -5.0397   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  1  0  0  0  0
 49 50  1  0  0  0  0
 36 37  1  0  0  0  0
 49 51  2  0  0  0  0
 37 38  1  0  0  0  0
 13 14  1  0  0  0  0
 11 30  1  0  0  0  0
 16 15  2  0  0  0  0
 15 14  1  0  0  0  0
 16 30  1  0  0  0  0
 38 40  1  0  0  0  0
  2  4  1  0  0  0  0
  2  1  1  0  0  0  0
 16 17  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 26  1  0  0  0  0
 17 26  1  0  0  0  0
  2  3  2  0  0  0  0
 46 47  1  0  0  0  0
 42 43  1  0  0  0  0
 17 18  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 19  1  0  0  0  0
 19 18  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 30 31  1  1  0  0  0
 46 34  1  0  0  0  0
 19 21  1  1  0  0  0
 47  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 11 12  1  6  0  0  0
 32  8  1  0  0  0  0
 26 27  1  6  0  0  0
 40 42  1  0  0  0  0
 19 20  1  0  0  0  0
 42 44  1  0  0  0  0
 21 22  2  0  0  0  0
 48 49  1  0  0  0  0
 21 23  1  0  0  0  0
 44 36  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 47 48  1  0  0  0  0
 40 41  1  0  0  0  0
 44 45  1  0  0  0  0
 38 39  1  0  0  0  0
 45107  1  0  0  0  0
 41103  1  0  0  0  0
 40102  1  1  0  0  0
 36 97  1  6  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 39101  1  0  0  0  0
 38 98  1  6  0  0  0
 44106  1  6  0  0  0
 42104  1  6  0  0  0
 43105  1  0  0  0  0
 50111  1  0  0  0  0
 50112  1  0  0  0  0
 50113  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
 46108  1  0  0  0  0
 46109  1  0  0  0  0
 47110  1  1  0  0  0
 34 96  1  1  0  0  0
  8 60  1  1  0  0  0
  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  0  0  0  0
 10 64  1  0  0  0  0
 13 68  1  1  0  0  0
 15 71  1  0  0  0  0
 14 69  1  0  0  0  0
 14 70  1  0  0  0  0
 29 88  1  0  0  0  0
 29 89  1  0  0  0  0
 28 86  1  0  0  0  0
 28 87  1  0  0  0  0
 17 72  1  1  0  0  0
 25 81  1  0  0  0  0
 25 82  1  0  0  0  0
 24 79  1  0  0  0  0
 24 80  1  0  0  0  0
 18 73  1  0  0  0  0
 18 74  1  0  0  0  0
 31 90  1  0  0  0  0
 31 91  1  0  0  0  0
 31 92  1  0  0  0  0
  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
 33 93  1  0  0  0  0
 33 94  1  0  0  0  0
 33 95  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 12 67  1  0  0  0  0
 27 83  1  0  0  0  0
 27 84  1  0  0  0  0
 27 85  1  0  0  0  0
 20 75  1  0  0  0  0
 20 76  1  0  0  0  0
 20 77  1  0  0  0  0
 23 78  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034608

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]2([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O11/c1-21-30(43)31(44)32(45)33(49-21)51-29-18-28(50-23(3)42)37(6,20-48-22(2)41)26-12-13-39(8)27(40(26,29)9)11-10-24-25-19-36(5,34(46)47)15-14-35(25,4)16-17-38(24,39)7/h10,21,25-33,43-45H,11-20H2,1-9H3,(H,46,47)/t21-,25+,26-,27-,28-,29-,30-,31+,32+,33-,35+,36+,37-,38+,39+,40-/m0/s1

> <INCHI_KEY>
NJMVODKHGFCBMG-SHXRZKMESA-N

> <FORMULA>
C40H62O11

> <MOLECULAR_WEIGHT>
718.925

> <EXACT_MASS>
718.429212816

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
78.32566779162495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bS)-10-(acetyloxy)-9-[(acetyloxy)methyl]-2,4a,6a,6b,9,12a-hexamethyl-12-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.168782345333333

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.224349147449557

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6154161163127805

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121825706493205

> <JCHEM_POLAR_SURFACE_AREA>
169.05

> <JCHEM_REFRACTIVITY>
186.04370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bS)-10-(acetyloxy)-9-[(acetyloxy)methyl]-2,4a,6a,6b,9,12a-hexamethyl-12-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
   -5.6067    1.7630    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238    1.0256   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146    0.9043   -2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    0.5263   -1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -0.3171   -2.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -1.2142   -1.8508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2041   -2.0590   -3.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -0.3269   -1.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7569    0.6674   -2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    1.7477   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    1.2140   -1.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3892    0.7382   -2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    0.0185   -0.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1768   -0.5597    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    0.4805    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    1.7994    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932    2.8142    1.5633 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.2322    2.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    3.3176    3.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8984    2.6340    4.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    4.0592    4.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    3.6615    4.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010    5.2398    4.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785    4.2775    2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    4.8424    1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    3.7523    0.5466 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6707    2.9805   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    4.4576   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    3.4710   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    2.3873   -0.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9574    3.1206    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -1.0936   -0.7373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6772   -2.0399   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -1.9898    0.4345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0603   -1.1268    1.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -1.6908    2.7945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2676   -2.2651    3.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434   -1.3116    3.2333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6079   -2.0778    3.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -0.1919    4.2422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0664    0.8165    4.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    0.4509    3.9362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3885    1.3738    4.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -0.6115    3.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3776   -1.1871    5.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -2.8949   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134   -2.1095   -0.6447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9030   -3.0767   -1.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462   -2.9780   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256   -4.0619   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117   -2.1348    0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9371    2.6223    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6398    2.1217    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824    1.0907    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -0.9523   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    0.3170   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266   -2.5080   -3.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -2.8896   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -1.4498   -3.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.3047   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975    1.1832   -2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    0.1696   -3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    2.2973   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    2.4643   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    0.5296   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.1601   -2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    1.4856   -2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    0.4938    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -1.1841    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -1.2000   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    0.0798    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    3.4415    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    1.5492    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.6246    3.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805    2.0447    3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    3.3705    4.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544    1.9602    4.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    5.5641    5.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    3.7575    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    5.1147    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    5.5083    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    5.4759    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957    2.5173    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    3.6552   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    2.1740   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    5.1200   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    5.1080    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    3.0157   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    4.0413   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    3.8453    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    2.4340    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    3.7037    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -1.6667   -2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -3.0323   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -2.2332   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -2.6227    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -2.4993    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -0.8803    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -2.5330    4.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -1.4285    3.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -2.8994    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -0.5956    5.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894    1.5760    4.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    1.0442    3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    0.8736    5.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.1311    3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -1.9417    5.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -3.4427    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -3.6794   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -1.4644    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1353   -3.9420   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0146   -3.9920   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996   -5.0397   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 13  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 13 11  1  0
 49 50  1  0
 36 37  1  0
 49 51  2  0
 37 38  1  0
 13 14  1  0
 11 30  1  0
 16 15  2  0
 15 14  1  0
 16 30  1  0
 38 40  1  0
  2  4  1  0
  2  1  1  0
 16 17  1  0
 30 29  1  0
 29 28  1  0
 28 26  1  0
 17 26  1  0
  2  3  2  0
 46 47  1  0
 42 43  1  0
 17 18  1  0
 26 25  1  0
 25 24  1  0
 24 19  1  0
 19 18  1  0
 34 35  1  0
 36 35  1  0
 30 31  1  1
 46 34  1  0
 19 21  1  1
 47  6  1  0
  6  7  1  6
  6  8  1  0
 32 33  1  6
 32 34  1  0
 11 12  1  6
 32  8  1  0
 26 27  1  6
 40 42  1  0
 19 20  1  0
 42 44  1  0
 21 22  2  0
 48 49  1  0
 21 23  1  0
 44 36  1  0
  6  5  1  0
  5  4  1  0
 47 48  1  0
 40 41  1  0
 44 45  1  0
 38 39  1  0
 45107  1  0
 41103  1  0
 40102  1  1
 36 97  1  6
 39 99  1  0
 39100  1  0
 39101  1  0
 38 98  1  6
 44106  1  6
 42104  1  6
 43105  1  0
 50111  1  0
 50112  1  0
 50113  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 46108  1  0
 46109  1  0
 47110  1  1
 34 96  1  1
  8 60  1  1
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 13 68  1  1
 15 71  1  0
 14 69  1  0
 14 70  1  0
 29 88  1  0
 29 89  1  0
 28 86  1  0
 28 87  1  0
 17 72  1  1
 25 81  1  0
 25 82  1  0
 24 79  1  0
 24 80  1  0
 18 73  1  0
 18 74  1  0
 31 90  1  0
 31 91  1  0
 31 92  1  0
  7 57  1  0
  7 58  1  0
  7 59  1  0
 33 93  1  0
 33 94  1  0
 33 95  1  0
 12 65  1  0
 12 66  1  0
 12 67  1  0
 27 83  1  0
 27 84  1  0
 27 85  1  0
 20 75  1  0
 20 76  1  0
 20 77  1  0
 23 78  1  0
  5 55  1  0
  5 56  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.607   1.763   0.138  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.324   1.026  -1.135  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.115   0.904  -2.060  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.058   0.526  -1.109  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.714  -0.317  -2.216  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.483  -1.214  -1.851  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.204  -2.059  -3.112  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.258  -0.327  -1.398  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.757   0.667  -2.466  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.117   1.748  -1.828  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.363   1.214  -1.070  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.389   0.738  -2.140  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.941   0.019  -0.135  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.177  -0.560   0.584  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.105   0.481   1.134  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.068   1.799   0.859  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.993   2.814   1.563  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.001   2.232   2.589  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.813   3.318   3.340  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.898   2.634   4.190  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.905   4.059   4.323  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.844   3.662   4.777  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.401   5.240   4.740  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.479   4.277   2.335  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.491   4.842   1.312  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.701   3.752   0.547  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.671   2.981  -0.382  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.615   4.458  -0.303  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.708   3.471  -1.042  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.034   2.387  -0.139  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.957   3.121   0.722  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.049  -1.094  -0.737  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.677  -2.040  -1.730  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.610  -1.990   0.435  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.060  -1.127   1.489  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.014  -1.691   2.795  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.268  -2.265   3.180  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.343  -1.312   3.233  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.608  -2.078   3.607  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.052  -0.192   4.242  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.066   0.817   4.212  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.695   0.451   3.936  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.389   1.374   4.997  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.601  -0.612   3.815  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.378  -1.187   5.120  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.765  -2.895  -0.010  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.913  -2.110  -0.645  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.903  -3.077  -1.068  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.146  -2.978  -0.519  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.026  -4.062  -1.063  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.512  -2.135   0.286  0.00  0.00           O+0
HETATM   52  H   UNK     0      -4.937   2.622   0.225  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.640   2.122   0.127  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.482   1.091   0.991  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.569  -0.952  -2.482  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.504   0.317  -3.084  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.127  -2.508  -3.501  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.524  -2.890  -2.929  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.789  -1.450  -3.921  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.664   0.305  -0.592  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.597   1.183  -2.939  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.218   0.170  -3.276  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.541   2.297  -1.149  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.419   2.464  -2.601  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.374   0.530  -1.712  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.075  -0.160  -2.665  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.524   1.486  -2.930  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.350   0.494   0.655  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.851  -1.184   1.423  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.773  -1.200  -0.071  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.838   0.080   1.828  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.321   3.442   2.163  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.693   1.549   2.079  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.459   1.625   3.326  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.580   2.045   3.567  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.498   3.370   4.738  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.454   1.960   4.933  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.728   5.564   5.375  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.288   3.757   1.808  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.964   5.115   2.851  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.791   5.508   1.834  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.039   5.476   0.603  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.496   2.517   0.166  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.114   3.655  -1.123  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.175   2.174  -0.929  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.089   5.120  -1.040  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.001   5.108   0.332  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.325   3.016  -1.820  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.938   4.041  -1.577  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.394   3.845   1.416  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.367   2.434   1.334  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.268   3.704   0.103  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.682  -1.667  -2.755  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.226  -3.032  -1.778  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.713  -2.233  -1.447  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.207  -2.623   0.803  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.276  -2.499   2.848  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.502  -0.880   2.239  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.510  -2.533   4.599  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.488  -1.429   3.605  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.778  -2.899   2.903  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.040  -0.596   5.262  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.689   1.576   4.700  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.763   1.044   3.017  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.837   0.874   5.634  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.338  -0.131   3.517  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.993  -1.942   5.210  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.165  -3.443   0.852  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.424  -3.679  -0.693  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.324  -1.464   0.137  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.135  -3.942  -2.143  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.015  -3.992  -0.601  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.600  -5.040  -0.824  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6    4   55   56                                             
CONECT    6   47    7    8    5                                             
CONECT    7    6   57   58   59                                             
CONECT    8    9    6   32   60                                             
CONECT    9    8   10   61   62                                             
CONECT   10    9   11   63   64                                             
CONECT   11   10   13   30   12                                             
CONECT   12   11   65   66   67                                             
CONECT   13   32   11   14   68                                             
CONECT   14   13   15   69   70                                             
CONECT   15   16   14   71                                                  
CONECT   16   15   30   17                                                  
CONECT   17   16   26   18   72                                             
CONECT   18   17   19   73   74                                             
CONECT   19   24   18   21   20                                             
CONECT   20   19   75   76   77                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   78                                                       
CONECT   24   25   19   79   80                                             
CONECT   25   26   24   81   82                                             
CONECT   26   28   17   25   27                                             
CONECT   27   26   83   84   85                                             
CONECT   28   29   26   86   87                                             
CONECT   29   30   28   88   89                                             
CONECT   30   11   16   29   31                                             
CONECT   31   30   90   91   92                                             
CONECT   32   13   33   34    8                                             
CONECT   33   32   93   94   95                                             
CONECT   34   35   46   32   96                                             
CONECT   35   34   36                                                       
CONECT   36   37   35   44   97                                             
CONECT   37   36   38                                                       
CONECT   38   37   40   39   98                                             
CONECT   39   38   99  100  101                                             
CONECT   40   38   42   41  102                                             
CONECT   41   40  103                                                       
CONECT   42   43   40   44  104                                             
CONECT   43   42  105                                                       
CONECT   44   42   36   45  106                                             
CONECT   45   44  107                                                       
CONECT   46   47   34  108  109                                             
CONECT   47   46    6   48  110                                             
CONECT   48   49   47                                                       
CONECT   49   50   51   48                                                  
CONECT   50   49  111  112  113                                             
CONECT   51   49                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   18                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   29                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   31                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   36                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   50                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  236    0
END

RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
   -5.6067    1.7630    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238    1.0256   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146    0.9043   -2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    0.5263   -1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -0.3171   -2.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -1.2142   -1.8508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2041   -2.0590   -3.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -0.3269   -1.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7569    0.6674   -2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    1.7477   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    1.2140   -1.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3892    0.7382   -2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    0.0185   -0.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1768   -0.5597    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    0.4805    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    1.7994    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932    2.8142    1.5633 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.2322    2.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    3.3176    3.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8984    2.6340    4.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    4.0592    4.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    3.6615    4.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010    5.2398    4.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785    4.2775    2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    4.8424    1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    3.7523    0.5466 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6707    2.9805   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    4.4576   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    3.4710   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    2.3873   -0.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9574    3.1206    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -1.0936   -0.7373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6772   -2.0399   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -1.9898    0.4345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0603   -1.1268    1.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -1.6908    2.7945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2676   -2.2651    3.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434   -1.3116    3.2333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6079   -2.0778    3.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -0.1919    4.2422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0664    0.8165    4.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    0.4509    3.9362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3885    1.3738    4.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -0.6115    3.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3776   -1.1871    5.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -2.8949   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134   -2.1095   -0.6447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9030   -3.0767   -1.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462   -2.9780   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256   -4.0619   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117   -2.1348    0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9371    2.6223    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6398    2.1217    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824    1.0907    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -0.9523   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    0.3170   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266   -2.5080   -3.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -2.8896   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -1.4498   -3.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.3047   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975    1.1832   -2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    0.1696   -3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    2.2973   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    2.4643   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    0.5296   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.1601   -2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    1.4856   -2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    0.4938    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -1.1841    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -1.2000   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    0.0798    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    3.4415    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    1.5492    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.6246    3.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805    2.0447    3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    3.3705    4.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544    1.9602    4.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    5.5641    5.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    3.7575    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    5.1147    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    5.5083    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    5.4759    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957    2.5173    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    3.6552   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    2.1740   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    5.1200   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    5.1080    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    3.0157   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    4.0413   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    3.8453    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    2.4340    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    3.7037    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -1.6667   -2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -3.0323   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -2.2332   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -2.6227    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -2.4993    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -0.8803    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -2.5330    4.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -1.4285    3.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -2.8994    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -0.5956    5.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894    1.5760    4.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    1.0442    3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    0.8736    5.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.1311    3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -1.9417    5.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -3.4427    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -3.6794   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -1.4644    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1353   -3.9420   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0146   -3.9920   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996   -5.0397   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 13  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 13 11  1  0
 49 50  1  0
 36 37  1  0
 49 51  2  0
 37 38  1  0
 13 14  1  0
 11 30  1  0
 16 15  2  0
 15 14  1  0
 16 30  1  0
 38 40  1  0
  2  4  1  0
  2  1  1  0
 16 17  1  0
 30 29  1  0
 29 28  1  0
 28 26  1  0
 17 26  1  0
  2  3  2  0
 46 47  1  0
 42 43  1  0
 17 18  1  0
 26 25  1  0
 25 24  1  0
 24 19  1  0
 19 18  1  0
 34 35  1  0
 36 35  1  0
 30 31  1  1
 46 34  1  0
 19 21  1  1
 47  6  1  0
  6  7  1  6
  6  8  1  0
 32 33  1  6
 32 34  1  0
 11 12  1  6
 32  8  1  0
 26 27  1  6
 40 42  1  0
 19 20  1  0
 42 44  1  0
 21 22  2  0
 48 49  1  0
 21 23  1  0
 44 36  1  0
  6  5  1  0
  5  4  1  0
 47 48  1  0
 40 41  1  0
 44 45  1  0
 38 39  1  0
 45107  1  0
 41103  1  0
 40102  1  1
 36 97  1  6
 39 99  1  0
 39100  1  0
 39101  1  0
 38 98  1  6
 44106  1  6
 42104  1  6
 43105  1  0
 50111  1  0
 50112  1  0
 50113  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 46108  1  0
 46109  1  0
 47110  1  1
 34 96  1  1
  8 60  1  1
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 13 68  1  1
 15 71  1  0
 14 69  1  0
 14 70  1  0
 29 88  1  0
 29 89  1  0
 28 86  1  0
 28 87  1  0
 17 72  1  1
 25 81  1  0
 25 82  1  0
 24 79  1  0
 24 80  1  0
 18 73  1  0
 18 74  1  0
 31 90  1  0
 31 91  1  0
 31 92  1  0
  7 57  1  0
  7 58  1  0
  7 59  1  0
 33 93  1  0
 33 94  1  0
 33 95  1  0
 12 65  1  0
 12 66  1  0
 12 67  1  0
 27 83  1  0
 27 84  1  0
 27 85  1  0
 20 75  1  0
 20 76  1  0
 20 77  1  0
 23 78  1  0
  5 55  1  0
  5 56  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₂O₁₁

Average Mass

718.9250 Da

Monoisotopic Mass

718.42921 Da

IUPAC Name

(2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bS)-10-(acetyloxy)-9-[(acetyloxy)methyl]-2,4a,6a,6b,9,12a-hexamethyl-12-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

Traditional Name

(2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bS)-10-(acetyloxy)-9-[(acetyloxy)methyl]-2,4a,6a,6b,9,12a-hexamethyl-12-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]2([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H62O11/c1-21-30(43)31(44)32(45)33(49-21)51-29-18-28(50-23(3)42)37(6,20-48-22(2)41)26-12-13-39(8)27(40(26,29)9)11-10-24-25-19-36(5,34(46)47)15-14-35(25,4)16-17-38(24,39)7/h10,21,25-33,43-45H,11-20H2,1-9H3,(H,46,47)/t21-,25+,26-,27-,28-,29-,30-,31+,32+,33-,35+,36+,37-,38+,39+,40-/m0/s1

InChI Key

NJMVODKHGFCBMG-SHXRZKMESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Combretum sundaicum , Lantana camara	JEOL database	Litaudon, M., et al, J. Nat. Prod. 72, 1314 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Monosaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.88	ALOGPS
logP	4.17	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	186.04 m³·mol⁻¹	ChemAxon
Polarizability	78.33 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24611710

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45269014

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Litaudon, M., et al. (2009). Litaudon, M., et al, J. Nat. Prod. 72, 1314 (2009). J. Nat. Prod..

Showing NP-Card for 1-O-alpha-L-(rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid (NP0034608)

MOL for NP0034608 (1-O-alpha-L-(rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid)

3D MOL for NP0034608 (1-O-alpha-L-(rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid)

3D SDF for NP0034608 (1-O-alpha-L-(rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid)

3D-SDF for NP0034608 (1-O-alpha-L-(rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid)

PDB for NP0034608 (1-O-alpha-L-(rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid)

3D PDB for NP0034608 (1-O-alpha-L-(rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid)

SMILES for NP0034608 (1-O-alpha-L-(rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid)

INCHI for NP0034608 (1-O-alpha-L-(rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid)

Structure for NP0034608 (1-O-alpha-L-(rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid)

3D Structure for NP0034608 (1-O-alpha-L-(rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid)