NP-MRD: Showing NP-Card for elephanoside A (NP0025246)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:25:14 UTC

Updated at

2021-06-29 23:50:04 UTC

NP-MRD ID

NP0025246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

elephanoside A

Provided By

JEOL Database JEOL Logo

Description

elephanoside A is found in Yucca elephantipes Regel. and Yucca elephantipes. elephanoside A was first documented in 2008 (Zhang, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119253D          

112119  0  0  0  0            999 V2000
    1.6771    3.7494   -7.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    4.0609   -5.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6301    2.8280   -4.9155 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0205    2.4835   -4.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8257    1.7666   -3.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6298    2.4694   -2.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9136    1.5284   -1.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7210    1.4865   -0.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0652    0.6106    0.9300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3744    1.0589    1.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9639    0.1616    2.3453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2758   -1.2597    1.8654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0058   -1.9693    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -2.5731    3.8715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5376   -3.7068    3.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -4.8531    4.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4217   -5.8969    3.3826 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7290   -5.3572    3.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -5.3844    4.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3441   -6.2842    3.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -4.2369    4.7432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6889   -4.1175    3.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -2.9222    5.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4065   -3.1139    6.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -1.8964    6.9193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3295   -1.5360    6.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -2.2383    6.9970 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5712   -1.8286    8.4677 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5437   -0.7863    8.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -1.3065    9.0426 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2480   -1.4409   10.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -2.0854    8.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1479   -1.6329    9.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -1.2324    0.6149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5797   -0.3493   -0.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2705    1.1065   -0.0406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6060    1.8244    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    1.9547   -1.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3584    2.0639   -2.4773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5095    2.1186   -3.7483 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7515    2.9938   -3.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3253    4.4472   -3.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    3.7455   -4.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    4.4723   -5.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4832    5.9799   -5.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9301    6.3887   -4.9365 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8444    5.8604   -6.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3079    6.1633   -5.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171    4.3608   -6.2309 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2459    4.0778   -6.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    4.6124   -7.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    2.8918   -7.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    3.5105   -7.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.8767   -5.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457    1.9878   -5.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    1.8719   -5.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    1.8251   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    0.7110   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    3.3388   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    0.5132   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    2.5013    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    1.1088   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -0.4298    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    0.6518    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    2.0768    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    0.1255    3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    0.6148    2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -1.7984    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -1.8767    4.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -4.5357    5.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -6.1502    2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   -6.8090    3.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -4.5295    2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -5.9674    5.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -5.8422    3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -4.5220    5.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -3.4715    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -2.1343    5.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.0838    6.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -2.0156    6.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -3.3151    6.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -2.6788    9.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -1.0830    8.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -0.2342    8.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -0.9333   10.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -3.1481    8.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -1.5766   10.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -0.9078    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -2.2568    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -0.8275   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -0.3579   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.8366   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507    1.3482    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    2.8642    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821    2.9775   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    1.2372   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    2.9636   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313    2.4712   -4.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    1.0907   -4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    4.8230   -4.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    4.5435   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    5.1155   -3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726    6.2867   -4.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    6.5265   -6.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    5.9947   -3.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    7.4811   -4.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671    6.3686   -6.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4663    7.2411   -5.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332    5.6764   -4.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525    5.8109   -6.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    3.7860   -5.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981    4.0005   -7.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 36 10  1  0  0  0  0
 17 18  1  0  0  0  0
 14 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 16  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7 38  1  0  0  0  0
 16 15  1  0  0  0  0
 38 36  1  0  0  0  0
 40 41  1  0  0  0  0
 15 14  1  0  0  0  0
 19 20  1  0  0  0  0
 10 65  1  1  0  0  0
 12 13  1  0  0  0  0
 41  6  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  3 41  1  0  0  0  0
  3  4  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 44 50  1  6  0  0  0
 47 48  1  0  0  0  0
  4 43  1  0  0  0  0
 44  2  1  0  0  0  0
  2  3  1  0  0  0  0
 39 38  1  0  0  0  0
  2  1  1  0  0  0  0
 36 37  1  1  0  0  0
 39 40  1  0  0  0  0
  7  6  1  0  0  0  0
 36 35  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 35 34  1  0  0  0  0
 34 12  1  0  0  0  0
 25 32  1  0  0  0  0
 32 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 12 11  1  0  0  0  0
 41 42  1  1  0  0  0
 16 17  1  0  0  0  0
 14 13  1  0  0  0  0
 44 43  1  0  0  0  0
 25 24  1  0  0  0  0
 20 75  1  0  0  0  0
 14 69  1  1  0  0  0
 19 74  1  1  0  0  0
 21 76  1  1  0  0  0
 22 77  1  0  0  0  0
 23 78  1  1  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 16 70  1  1  0  0  0
 18 73  1  0  0  0  0
 47107  1  6  0  0  0
 48108  1  0  0  0  0
 48109  1  0  0  0  0
 48110  1  0  0  0  0
 46105  1  0  0  0  0
 46106  1  0  0  0  0
 45103  1  0  0  0  0
 45104  1  0  0  0  0
 49111  1  0  0  0  0
 49112  1  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 12 68  1  6  0  0  0
 11 66  1  0  0  0  0
 11 67  1  0  0  0  0
  9 63  1  0  0  0  0
  9 64  1  0  0  0  0
  8 61  1  0  0  0  0
  8 62  1  0  0  0  0
  7 60  1  6  0  0  0
 38 95  1  1  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
  6 59  1  1  0  0  0
  5 57  1  0  0  0  0
  5 58  1  0  0  0  0
  3 55  1  6  0  0  0
  4 56  1  6  0  0  0
  2 54  1  1  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
 25 79  1  1  0  0  0
 28 82  1  1  0  0  0
 29 83  1  0  0  0  0
 30 84  1  1  0  0  0
 31 85  1  0  0  0  0
 32 86  1  6  0  0  0
 33 87  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 42100  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
M  END

     RDKit          3D

112119  0  0  0  0  0  0  0  0999 V2000
    1.6771    3.7494   -7.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    4.0609   -5.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6301    2.8280   -4.9155 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0205    2.4835   -4.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8257    1.7666   -3.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    2.4694   -2.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9136    1.5284   -1.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7210    1.4865   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    0.6106    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    1.0589    1.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9639    0.1616    2.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -1.2597    1.8654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0058   -1.9693    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -2.5731    3.8715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5376   -3.7068    3.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -4.8531    4.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4217   -5.8969    3.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -5.3572    3.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -5.3844    4.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3441   -6.2842    3.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -4.2369    4.7432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6889   -4.1175    3.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -2.9222    5.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4065   -3.1139    6.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -1.8964    6.9193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3295   -1.5360    6.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -2.2383    6.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -1.8286    8.4677 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5437   -0.7863    8.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -1.3065    9.0426 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2480   -1.4409   10.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -2.0854    8.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1479   -1.6329    9.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -1.2324    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -0.3493   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    1.1065   -0.0406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6060    1.8244    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    1.9547   -1.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3584    2.0639   -2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.1186   -3.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    2.9938   -3.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3253    4.4472   -3.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    3.7455   -4.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    4.4723   -5.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4832    5.9799   -5.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    6.3887   -4.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444    5.8604   -6.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3079    6.1633   -5.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171    4.3608   -6.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459    4.0778   -6.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    4.6124   -7.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    2.8918   -7.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    3.5105   -7.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.8767   -5.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457    1.9878   -5.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    1.8719   -5.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    1.8251   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    0.7110   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    3.3388   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    0.5132   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    2.5013    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    1.1088   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -0.4298    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    0.6518    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    2.0768    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    0.1255    3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    0.6148    2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -1.7984    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -1.8767    4.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -4.5357    5.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -6.1502    2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   -6.8090    3.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -4.5295    2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -5.9674    5.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -5.8422    3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -4.5220    5.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -3.4715    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -2.1343    5.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.0838    6.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -2.0156    6.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -3.3151    6.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -2.6788    9.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -1.0830    8.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -0.2342    8.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -0.9333   10.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -3.1481    8.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -1.5766   10.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -0.9078    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -2.2568    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -0.8275   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -0.3579   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.8366   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507    1.3482    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    2.8642    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821    2.9775   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    1.2372   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    2.9636   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313    2.4712   -4.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    1.0907   -4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    4.8230   -4.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    4.5435   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    5.1155   -3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726    6.2867   -4.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    6.5265   -6.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    5.9947   -3.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    7.4811   -4.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671    6.3686   -6.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4663    7.2411   -5.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332    5.6764   -4.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525    5.8109   -6.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    3.7860   -5.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981    4.0005   -7.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 36 10  1  0
 17 18  1  0
 14 23  1  0
 23 21  1  0
 21 19  1  0
 19 16  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7 38  1  0
 16 15  1  0
 38 36  1  0
 40 41  1  0
 15 14  1  0
 19 20  1  0
 10 65  1  1
 12 13  1  0
 41  6  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
  6  5  1  0
  5  4  1  0
  3 41  1  0
  3  4  1  0
 47 49  1  0
 49 50  1  0
 44 50  1  6
 47 48  1  0
  4 43  1  0
 44  2  1  0
  2  3  1  0
 39 38  1  0
  2  1  1  0
 36 37  1  1
 39 40  1  0
  7  6  1  0
 36 35  1  0
 21 22  1  0
 23 24  1  0
 35 34  1  0
 34 12  1  0
 25 32  1  0
 32 30  1  0
 30 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 28 29  1  0
 30 31  1  0
 32 33  1  0
 12 11  1  0
 41 42  1  1
 16 17  1  0
 14 13  1  0
 44 43  1  0
 25 24  1  0
 20 75  1  0
 14 69  1  1
 19 74  1  1
 21 76  1  1
 22 77  1  0
 23 78  1  1
 17 71  1  0
 17 72  1  0
 16 70  1  1
 18 73  1  0
 47107  1  6
 48108  1  0
 48109  1  0
 48110  1  0
 46105  1  0
 46106  1  0
 45103  1  0
 45104  1  0
 49111  1  0
 49112  1  0
 39 96  1  0
 39 97  1  0
 35 90  1  0
 35 91  1  0
 34 88  1  0
 34 89  1  0
 12 68  1  6
 11 66  1  0
 11 67  1  0
  9 63  1  0
  9 64  1  0
  8 61  1  0
  8 62  1  0
  7 60  1  6
 38 95  1  1
 40 98  1  0
 40 99  1  0
  6 59  1  1
  5 57  1  0
  5 58  1  0
  3 55  1  6
  4 56  1  6
  2 54  1  1
  1 51  1  0
  1 52  1  0
  1 53  1  0
 37 92  1  0
 37 93  1  0
 37 94  1  0
 25 79  1  1
 28 82  1  1
 29 83  1  0
 30 84  1  1
 31 85  1  0
 32 86  1  6
 33 87  1  0
 27 80  1  0
 27 81  1  0
 42100  1  0
 42101  1  0
 42102  1  0
M  END


  Mrv1652306192119253D          

112119  0  0  0  0            999 V2000
    1.6771    3.7494   -7.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    4.0609   -5.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6301    2.8280   -4.9155 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0205    2.4835   -4.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8257    1.7666   -3.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6298    2.4694   -2.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9136    1.5284   -1.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7210    1.4865   -0.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0652    0.6106    0.9300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3744    1.0589    1.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9639    0.1616    2.3453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2758   -1.2597    1.8654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0058   -1.9693    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -2.5731    3.8715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5376   -3.7068    3.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -4.8531    4.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4217   -5.8969    3.3826 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7290   -5.3572    3.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -5.3844    4.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3441   -6.2842    3.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -4.2369    4.7432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6889   -4.1175    3.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -2.9222    5.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4065   -3.1139    6.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -1.8964    6.9193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3295   -1.5360    6.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -2.2383    6.9970 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5712   -1.8286    8.4677 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5437   -0.7863    8.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -1.3065    9.0426 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2480   -1.4409   10.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -2.0854    8.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1479   -1.6329    9.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -1.2324    0.6149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5797   -0.3493   -0.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2705    1.1065   -0.0406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6060    1.8244    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    1.9547   -1.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3584    2.0639   -2.4773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5095    2.1186   -3.7483 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7515    2.9938   -3.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3253    4.4472   -3.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    3.7455   -4.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    4.4723   -5.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4832    5.9799   -5.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9301    6.3887   -4.9365 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8444    5.8604   -6.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3079    6.1633   -5.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171    4.3608   -6.2309 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2459    4.0778   -6.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    4.6124   -7.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    2.8918   -7.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    3.5105   -7.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.8767   -5.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457    1.9878   -5.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    1.8719   -5.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    1.8251   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    0.7110   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    3.3388   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    0.5132   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    2.5013    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    1.1088   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -0.4298    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    0.6518    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    2.0768    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    0.1255    3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    0.6148    2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -1.7984    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -1.8767    4.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -4.5357    5.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -6.1502    2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   -6.8090    3.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -4.5295    2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -5.9674    5.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -5.8422    3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -4.5220    5.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -3.4715    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -2.1343    5.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.0838    6.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -2.0156    6.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -3.3151    6.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -2.6788    9.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -1.0830    8.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -0.2342    8.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -0.9333   10.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -3.1481    8.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -1.5766   10.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -0.9078    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -2.2568    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -0.8275   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -0.3579   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.8366   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507    1.3482    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    2.8642    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821    2.9775   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    1.2372   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    2.9636   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313    2.4712   -4.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    1.0907   -4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    4.8230   -4.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    4.5435   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    5.1155   -3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726    6.2867   -4.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    6.5265   -6.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    5.9947   -3.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    7.4811   -4.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671    6.3686   -6.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4663    7.2411   -5.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332    5.6764   -4.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525    5.8109   -6.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    3.7860   -5.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981    4.0005   -7.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 36 10  1  0  0  0  0
 17 18  1  0  0  0  0
 14 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 16  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7 38  1  0  0  0  0
 16 15  1  0  0  0  0
 38 36  1  0  0  0  0
 40 41  1  0  0  0  0
 15 14  1  0  0  0  0
 19 20  1  0  0  0  0
 10 65  1  1  0  0  0
 12 13  1  0  0  0  0
 41  6  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  3 41  1  0  0  0  0
  3  4  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 44 50  1  6  0  0  0
 47 48  1  0  0  0  0
  4 43  1  0  0  0  0
 44  2  1  0  0  0  0
  2  3  1  0  0  0  0
 39 38  1  0  0  0  0
  2  1  1  0  0  0  0
 36 37  1  1  0  0  0
 39 40  1  0  0  0  0
  7  6  1  0  0  0  0
 36 35  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 35 34  1  0  0  0  0
 34 12  1  0  0  0  0
 25 32  1  0  0  0  0
 32 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 12 11  1  0  0  0  0
 41 42  1  1  0  0  0
 16 17  1  0  0  0  0
 14 13  1  0  0  0  0
 44 43  1  0  0  0  0
 25 24  1  0  0  0  0
 20 75  1  0  0  0  0
 14 69  1  1  0  0  0
 19 74  1  1  0  0  0
 21 76  1  1  0  0  0
 22 77  1  0  0  0  0
 23 78  1  1  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 16 70  1  1  0  0  0
 18 73  1  0  0  0  0
 47107  1  6  0  0  0
 48108  1  0  0  0  0
 48109  1  0  0  0  0
 48110  1  0  0  0  0
 46105  1  0  0  0  0
 46106  1  0  0  0  0
 45103  1  0  0  0  0
 45104  1  0  0  0  0
 49111  1  0  0  0  0
 49112  1  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 12 68  1  6  0  0  0
 11 66  1  0  0  0  0
 11 67  1  0  0  0  0
  9 63  1  0  0  0  0
  9 64  1  0  0  0  0
  8 61  1  0  0  0  0
  8 62  1  0  0  0  0
  7 60  1  6  0  0  0
 38 95  1  1  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
  6 59  1  1  0  0  0
  5 57  1  0  0  0  0
  5 58  1  0  0  0  0
  3 55  1  6  0  0  0
  4 56  1  6  0  0  0
  2 54  1  1  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
 25 79  1  1  0  0  0
 28 82  1  1  0  0  0
 29 83  1  0  0  0  0
 30 84  1  1  0  0  0
 31 85  1  0  0  0  0
 32 86  1  6  0  0  0
 33 87  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 42100  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34[H])C2([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O12/c1-18-7-12-38(46-16-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)47-35-33(31(43)30(42)27(15-39)48-35)49-34-32(44)29(41)25(40)17-45-34/h18-35,39-44H,5-17H2,1-4H3/t18-,19+,20-,21+,22+,23-,24-,25-,26+,27-,28+,29+,30+,31+,32-,33-,34+,35-,36+,37+,38-/m1/s1

> <INCHI_KEY>
SZKBNQQHAJTPTG-OUCPCWTJSA-N

> <FORMULA>
C38H62O12

> <MOLECULAR_WEIGHT>
710.902

> <EXACT_MASS>
710.424127436

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
78.96031115273003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'R,4'S,5R,7'S,8'R,9'S,12'R,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]oxan-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.421548586000001

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.74987190458511

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.11662877839458

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837668792507

> <JCHEM_POLAR_SURFACE_AREA>
176.76

> <JCHEM_REFRACTIVITY>
178.2800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'R,4'S,5R,7'S,8'R,9'S,12'R,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]oxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112119  0  0  0  0  0  0  0  0999 V2000
    1.6771    3.7494   -7.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    4.0609   -5.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6301    2.8280   -4.9155 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0205    2.4835   -4.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8257    1.7666   -3.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    2.4694   -2.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9136    1.5284   -1.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7210    1.4865   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    0.6106    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    1.0589    1.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9639    0.1616    2.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -1.2597    1.8654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0058   -1.9693    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -2.5731    3.8715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5376   -3.7068    3.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -4.8531    4.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4217   -5.8969    3.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -5.3572    3.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -5.3844    4.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3441   -6.2842    3.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -4.2369    4.7432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6889   -4.1175    3.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -2.9222    5.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4065   -3.1139    6.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -1.8964    6.9193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3295   -1.5360    6.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -2.2383    6.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -1.8286    8.4677 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5437   -0.7863    8.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -1.3065    9.0426 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2480   -1.4409   10.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -2.0854    8.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1479   -1.6329    9.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -1.2324    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -0.3493   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    1.1065   -0.0406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6060    1.8244    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    1.9547   -1.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3584    2.0639   -2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.1186   -3.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    2.9938   -3.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3253    4.4472   -3.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    3.7455   -4.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    4.4723   -5.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4832    5.9799   -5.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    6.3887   -4.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444    5.8604   -6.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3079    6.1633   -5.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171    4.3608   -6.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459    4.0778   -6.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    4.6124   -7.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    2.8918   -7.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    3.5105   -7.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.8767   -5.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457    1.9878   -5.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    1.8719   -5.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    1.8251   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    0.7110   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    3.3388   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    0.5132   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    2.5013    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    1.1088   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -0.4298    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    0.6518    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    2.0768    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    0.1255    3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    0.6148    2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -1.7984    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -1.8767    4.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -4.5357    5.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -6.1502    2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   -6.8090    3.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -4.5295    2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -5.9674    5.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -5.8422    3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -4.5220    5.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -3.4715    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -2.1343    5.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.0838    6.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -2.0156    6.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -3.3151    6.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -2.6788    9.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -1.0830    8.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -0.2342    8.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -0.9333   10.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -3.1481    8.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -1.5766   10.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -0.9078    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -2.2568    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -0.8275   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -0.3579   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.8366   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507    1.3482    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    2.8642    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821    2.9775   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    1.2372   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    2.9636   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313    2.4712   -4.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    1.0907   -4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    4.8230   -4.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    4.5435   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    5.1155   -3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726    6.2867   -4.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    6.5265   -6.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    5.9947   -3.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    7.4811   -4.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671    6.3686   -6.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4663    7.2411   -5.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332    5.6764   -4.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525    5.8109   -6.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    3.7860   -5.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981    4.0005   -7.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 36 10  1  0
 17 18  1  0
 14 23  1  0
 23 21  1  0
 21 19  1  0
 19 16  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7 38  1  0
 16 15  1  0
 38 36  1  0
 40 41  1  0
 15 14  1  0
 19 20  1  0
 10 65  1  1
 12 13  1  0
 41  6  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
  6  5  1  0
  5  4  1  0
  3 41  1  0
  3  4  1  0
 47 49  1  0
 49 50  1  0
 44 50  1  6
 47 48  1  0
  4 43  1  0
 44  2  1  0
  2  3  1  0
 39 38  1  0
  2  1  1  0
 36 37  1  1
 39 40  1  0
  7  6  1  0
 36 35  1  0
 21 22  1  0
 23 24  1  0
 35 34  1  0
 34 12  1  0
 25 32  1  0
 32 30  1  0
 30 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 28 29  1  0
 30 31  1  0
 32 33  1  0
 12 11  1  0
 41 42  1  1
 16 17  1  0
 14 13  1  0
 44 43  1  0
 25 24  1  0
 20 75  1  0
 14 69  1  1
 19 74  1  1
 21 76  1  1
 22 77  1  0
 23 78  1  1
 17 71  1  0
 17 72  1  0
 16 70  1  1
 18 73  1  0
 47107  1  6
 48108  1  0
 48109  1  0
 48110  1  0
 46105  1  0
 46106  1  0
 45103  1  0
 45104  1  0
 49111  1  0
 49112  1  0
 39 96  1  0
 39 97  1  0
 35 90  1  0
 35 91  1  0
 34 88  1  0
 34 89  1  0
 12 68  1  6
 11 66  1  0
 11 67  1  0
  9 63  1  0
  9 64  1  0
  8 61  1  0
  8 62  1  0
  7 60  1  6
 38 95  1  1
 40 98  1  0
 40 99  1  0
  6 59  1  1
  5 57  1  0
  5 58  1  0
  3 55  1  6
  4 56  1  6
  2 54  1  1
  1 51  1  0
  1 52  1  0
  1 53  1  0
 37 92  1  0
 37 93  1  0
 37 94  1  0
 25 79  1  1
 28 82  1  1
 29 83  1  0
 30 84  1  1
 31 85  1  0
 32 86  1  6
 33 87  1  0
 27 80  1  0
 27 81  1  0
 42100  1  0
 42101  1  0
 42102  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.677   3.749  -7.279  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.902   4.061  -5.798  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.630   2.828  -4.915  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.021   2.483  -4.406  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.826   1.767  -3.093  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.630   2.469  -2.439  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.914   1.528  -1.428  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.721   1.486  -0.123  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.065   0.611   0.930  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.374   1.059   1.240  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.964   0.162   2.345  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.276  -1.260   1.865  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.006  -1.969   2.874  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.165  -2.573   3.872  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.538  -3.707   3.258  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.426  -4.853   4.114  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.422  -5.897   3.383  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.729  -5.357   3.153  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.816  -5.384   4.508  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.344  -6.284   3.523  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.822  -4.237   4.743  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.689  -4.117   3.597  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.096  -2.922   5.070  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.407  -3.114   6.318  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.949  -1.896   6.919  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.330  -1.536   6.382  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.411  -2.238   6.997  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.571  -1.829   8.468  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.544  -0.786   8.630  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.250  -1.307   9.043  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.248  -1.441  10.473  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.921  -2.085   8.456  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.148  -1.633   9.051  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.152  -1.232   0.615  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.580  -0.349  -0.496  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.270   1.107  -0.041  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.606   1.824   0.296  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.547   1.955  -1.162  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.358   2.064  -2.477  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.509   2.119  -3.748  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.752   2.994  -3.616  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.325   4.447  -3.321  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.668   3.745  -4.249  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.361   4.472  -5.451  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.483   5.980  -5.202  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.930   6.389  -4.936  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.844   5.860  -6.043  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.308   6.163  -5.742  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.617   4.361  -6.231  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.246   4.078  -6.506  0.00  0.00           O+0
HETATM   51  H   UNK     0       1.936   4.612  -7.901  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.272   2.892  -7.612  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.624   3.510  -7.460  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.216   4.877  -5.562  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.246   1.988  -5.508  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.596   1.872  -5.111  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.715   1.825  -2.457  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.601   0.711  -3.284  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.024   3.339  -1.893  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.895   0.513  -1.846  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.836   2.501   0.280  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.732   1.109  -0.316  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.095  -0.430   0.589  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.667   0.652   1.846  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.311   2.077   1.651  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.272   0.126   3.196  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.874   0.615   2.757  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.351  -1.798   1.629  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.380  -1.877   4.167  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.133  -4.536   5.003  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.003  -6.150   2.404  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.531  -6.809   3.976  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.575  -4.529   2.659  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.698  -5.967   5.429  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.144  -5.842   3.165  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.469  -4.522   5.581  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.283  -3.471   2.979  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.851  -2.134   5.192  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.644  -1.084   6.676  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.318  -2.016   6.426  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.222  -3.315   6.916  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.949  -2.679   9.047  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.374  -1.083   8.217  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.124  -0.234   8.845  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.025  -0.933  10.781  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.840  -3.148   8.717  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.957  -1.577  10.009  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.167  -0.908   0.875  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.274  -2.257   0.240  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.674  -0.828  -0.885  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.303  -0.358  -1.318  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.283   1.837  -0.564  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.151   1.348   1.115  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.426   2.864   0.592  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.482   2.978  -0.759  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.062   1.237  -2.599  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.985   2.964  -2.423  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.131   2.471  -4.581  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.218   1.091  -4.005  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.366   4.823  -4.083  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.184   4.543  -2.358  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.190   5.115  -3.273  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.873   6.287  -4.347  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.126   6.527  -6.084  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.249   5.995  -3.963  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.999   7.481  -4.875  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.567   6.369  -6.977  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.466   7.241  -5.631  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.633   5.676  -4.816  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.952   5.811  -6.554  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.947   3.786  -5.357  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.198   4.000  -7.087  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2   44    3    1   54                                             
CONECT    3   41    4    2   55                                             
CONECT    4    5    3   43   56                                             
CONECT    5    6    4   57   58                                             
CONECT    6   41    5    7   59                                             
CONECT    7    8   38    6   60                                             
CONECT    8    9    7   61   62                                             
CONECT    9   10    8   63   64                                             
CONECT   10   11   36    9   65                                             
CONECT   11   10   12   66   67                                             
CONECT   12   13   34   11   68                                             
CONECT   13   12   14                                                       
CONECT   14   23   15   13   69                                             
CONECT   15   16   14                                                       
CONECT   16   19   15   17   70                                             
CONECT   17   18   16   71   72                                             
CONECT   18   17   73                                                       
CONECT   19   21   16   20   74                                             
CONECT   20   19   75                                                       
CONECT   21   23   19   22   76                                             
CONECT   22   21   77                                                       
CONECT   23   14   21   24   78                                             
CONECT   24   23   25                                                       
CONECT   25   32   26   24   79                                             
CONECT   26   27   25                                                       
CONECT   27   28   26   80   81                                             
CONECT   28   30   27   29   82                                             
CONECT   29   28   83                                                       
CONECT   30   32   28   31   84                                             
CONECT   31   30   85                                                       
CONECT   32   25   30   33   86                                             
CONECT   33   32   87                                                       
CONECT   34   35   12   88   89                                             
CONECT   35   36   34   90   91                                             
CONECT   36   10   38   37   35                                             
CONECT   37   36   92   93   94                                             
CONECT   38    7   36   39   95                                             
CONECT   39   38   40   96   97                                             
CONECT   40   41   39   98   99                                             
CONECT   41   40    6    3   42                                             
CONECT   42   41  100  101  102                                             
CONECT   43    4   44                                                       
CONECT   44   45   50    2   43                                             
CONECT   45   44   46  103  104                                             
CONECT   46   45   47  105  106                                             
CONECT   47   46   49   48  107                                             
CONECT   48   47  108  109  110                                             
CONECT   49   47   50  111  112                                             
CONECT   50   49   44                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   14                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   25                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   37                                                            
CONECT   93   37                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   40                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   45                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   49                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  238    0
END

RDKit          3D

112119  0  0  0  0  0  0  0  0999 V2000
    1.6771    3.7494   -7.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    4.0609   -5.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6301    2.8280   -4.9155 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0205    2.4835   -4.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8257    1.7666   -3.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    2.4694   -2.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9136    1.5284   -1.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7210    1.4865   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    0.6106    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    1.0589    1.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9639    0.1616    2.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -1.2597    1.8654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0058   -1.9693    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -2.5731    3.8715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5376   -3.7068    3.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -4.8531    4.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4217   -5.8969    3.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -5.3572    3.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -5.3844    4.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3441   -6.2842    3.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -4.2369    4.7432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6889   -4.1175    3.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -2.9222    5.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4065   -3.1139    6.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -1.8964    6.9193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3295   -1.5360    6.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -2.2383    6.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -1.8286    8.4677 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5437   -0.7863    8.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -1.3065    9.0426 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2480   -1.4409   10.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -2.0854    8.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1479   -1.6329    9.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -1.2324    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -0.3493   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    1.1065   -0.0406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6060    1.8244    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    1.9547   -1.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3584    2.0639   -2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.1186   -3.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    2.9938   -3.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3253    4.4472   -3.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    3.7455   -4.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    4.4723   -5.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4832    5.9799   -5.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    6.3887   -4.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444    5.8604   -6.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3079    6.1633   -5.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171    4.3608   -6.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459    4.0778   -6.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    4.6124   -7.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    2.8918   -7.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    3.5105   -7.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.8767   -5.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457    1.9878   -5.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    1.8719   -5.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    1.8251   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    0.7110   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    3.3388   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    0.5132   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    2.5013    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    1.1088   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -0.4298    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    0.6518    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    2.0768    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    0.1255    3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    0.6148    2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -1.7984    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -1.8767    4.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -4.5357    5.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -6.1502    2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   -6.8090    3.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -4.5295    2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -5.9674    5.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -5.8422    3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -4.5220    5.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -3.4715    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -2.1343    5.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.0838    6.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -2.0156    6.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -3.3151    6.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -2.6788    9.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -1.0830    8.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -0.2342    8.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -0.9333   10.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -3.1481    8.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -1.5766   10.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -0.9078    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -2.2568    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -0.8275   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -0.3579   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.8366   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507    1.3482    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    2.8642    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821    2.9775   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    1.2372   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    2.9636   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313    2.4712   -4.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    1.0907   -4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    4.8230   -4.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    4.5435   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    5.1155   -3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726    6.2867   -4.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    6.5265   -6.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    5.9947   -3.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    7.4811   -4.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671    6.3686   -6.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4663    7.2411   -5.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332    5.6764   -4.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525    5.8109   -6.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    3.7860   -5.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981    4.0005   -7.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 36 10  1  0
 17 18  1  0
 14 23  1  0
 23 21  1  0
 21 19  1  0
 19 16  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7 38  1  0
 16 15  1  0
 38 36  1  0
 40 41  1  0
 15 14  1  0
 19 20  1  0
 10 65  1  1
 12 13  1  0
 41  6  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
  6  5  1  0
  5  4  1  0
  3 41  1  0
  3  4  1  0
 47 49  1  0
 49 50  1  0
 44 50  1  6
 47 48  1  0
  4 43  1  0
 44  2  1  0
  2  3  1  0
 39 38  1  0
  2  1  1  0
 36 37  1  1
 39 40  1  0
  7  6  1  0
 36 35  1  0
 21 22  1  0
 23 24  1  0
 35 34  1  0
 34 12  1  0
 25 32  1  0
 32 30  1  0
 30 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 28 29  1  0
 30 31  1  0
 32 33  1  0
 12 11  1  0
 41 42  1  1
 16 17  1  0
 14 13  1  0
 44 43  1  0
 25 24  1  0
 20 75  1  0
 14 69  1  1
 19 74  1  1
 21 76  1  1
 22 77  1  0
 23 78  1  1
 17 71  1  0
 17 72  1  0
 16 70  1  1
 18 73  1  0
 47107  1  6
 48108  1  0
 48109  1  0
 48110  1  0
 46105  1  0
 46106  1  0
 45103  1  0
 45104  1  0
 49111  1  0
 49112  1  0
 39 96  1  0
 39 97  1  0
 35 90  1  0
 35 91  1  0
 34 88  1  0
 34 89  1  0
 12 68  1  6
 11 66  1  0
 11 67  1  0
  9 63  1  0
  9 64  1  0
  8 61  1  0
  8 62  1  0
  7 60  1  6
 38 95  1  1
 40 98  1  0
 40 99  1  0
  6 59  1  1
  5 57  1  0
  5 58  1  0
  3 55  1  6
  4 56  1  6
  2 54  1  1
  1 51  1  0
  1 52  1  0
  1 53  1  0
 37 92  1  0
 37 93  1  0
 37 94  1  0
 25 79  1  1
 28 82  1  1
 29 83  1  0
 30 84  1  1
 31 85  1  0
 32 86  1  6
 33 87  1  0
 27 80  1  0
 27 81  1  0
 42100  1  0
 42101  1  0
 42102  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₂O₁₂

Average Mass

710.9020 Da

Monoisotopic Mass

710.42413 Da

IUPAC Name

(2S,3R,4S,5R)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'R,4'S,5R,7'S,8'R,9'S,12'R,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]oxan-3-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34[H])C2([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C38H62O12/c1-18-7-12-38(46-16-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)47-35-33(31(43)30(42)27(15-39)48-35)49-34-32(44)29(41)25(40)17-45-34/h18-35,39-44H,5-17H2,1-4H3/t18-,19+,20-,21+,22+,23-,24-,25-,26+,27-,28+,29+,30+,31+,32-,33-,34+,35-,36+,37+,38-/m1/s1

InChI Key

SZKBNQQHAJTPTG-OUCPCWTJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Yucca elephantipes Regel.	Plant	KNApSAcK
Yucca guatemalensis	JEOL database	Zhang, Y., et al, Phytochem. 69, 264 (2008)

Chemical Taxonomy

Classification

Not classified

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	2	ALOGPS
logP	2.42	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	178.28 m³·mol⁻¹	ChemAxon
Polarizability	78.96 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Zhang, Y., et al. (2008). Zhang, Y., et al, Phytochem. 69, 264 (2008). Phytochem..

Showing NP-Card for elephanoside A (NP0025246)

MOL for NP0025246 (elephanoside A)

3D MOL for NP0025246 (elephanoside A)

3D SDF for NP0025246 (elephanoside A)

3D-SDF for NP0025246 (elephanoside A)

PDB for NP0025246 (elephanoside A)

3D PDB for NP0025246 (elephanoside A)

SMILES for NP0025246 (elephanoside A)

INCHI for NP0025246 (elephanoside A)

Structure for NP0025246 (elephanoside A)

3D Structure for NP0025246 (elephanoside A)