NP-MRD: Showing NP-Card for 3alpha,21beta-diacetoxy-11alpha-methoxy-urs-12-ene (NP0025325)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:28:37 UTC

Updated at

2021-06-29 23:50:12 UTC

NP-MRD ID

NP0025325

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha,21beta-diacetoxy-11alpha-methoxy-urs-12-ene

Provided By

JEOL Database JEOL Logo

Description

3alpha,21beta-diacetoxy-11alpha-methoxy-urs-12-ene is found in Hippocratea excelsa. 3alpha,21beta-diacetoxy-11alpha-methoxy-urs-12-ene was first documented in 2008 (Caceres-Castillo, D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119283D          

 96100  0  0  0  0            999 V2000
    0.0262    3.4853   -4.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    2.4803   -3.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.3750   -2.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2419    3.2475   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    2.8938   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    3.9369    0.7852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7568    3.8200    0.8497 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3830    3.9243   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    4.8705    1.8178 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9007    4.7529    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    4.7344    3.2186 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2814    5.7756    4.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    5.5221    5.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    6.6849    6.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    4.5047    5.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    4.9214    3.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5063    3.9555    2.1820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9448    4.4935    2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    2.5253    2.7693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2677    1.5300    1.8846 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1954    1.4818    0.3948 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5219    0.6634    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    0.7864   -0.5428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3194    1.5284   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -0.6908   -0.1350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0462   -1.4824   -1.1247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3671   -1.5190   -2.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9486   -2.6324   -3.4667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4812   -2.8010   -3.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -3.9963   -3.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.3258   -4.9598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5199   -3.5570   -5.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -3.4773   -7.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -4.8338   -7.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -2.4614   -7.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -1.5765   -5.0729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3075   -0.2044   -4.3936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2179   -0.0831   -3.1183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5817    0.4884   -3.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    0.8764   -2.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0224    4.4707   -4.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    3.2507   -4.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    3.5065   -5.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    2.7840   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    4.2581   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    4.9307    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    2.8407    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    4.9030   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    3.1518   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    3.7752   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    5.8789    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885    5.0101    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    3.7367    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    5.4399    2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    3.7516    3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    7.5783    5.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091    6.8480    5.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    6.4688    7.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    4.8390    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    5.9611    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    4.4772    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    3.9198    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    5.5300    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    2.1587    2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    2.5359    3.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    0.5316    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    1.7811    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    0.7140   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387    1.0136    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -0.3889    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    1.2976    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    2.6149   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653    1.2402   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -1.2350   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.7418    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -2.4972   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -1.0734   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -1.8355   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126   -1.8685   -3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -3.1461   -2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -3.5454   -4.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -4.2133   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -4.8305   -3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -4.0073   -3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   -1.7173   -5.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -5.2071   -7.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -5.5184   -7.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   -4.7626   -8.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -1.4517   -6.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -2.1861   -4.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    0.5422   -5.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    0.0324   -4.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    0.3630   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    0.0079   -4.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    1.5481   -3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387    0.4841   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 28  1  0  0  0  0
 28 27  1  0  0  0  0
 38 37  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  1  6  0  0  0
 17 16  1  0  0  0  0
 23 24  1  6  0  0  0
 16 11  1  0  0  0  0
 38 39  1  6  0  0  0
 11  9  1  0  0  0  0
  9  7  1  0  0  0  0
 21 22  1  1  0  0  0
  5 21  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
 31 32  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
  4  3  1  0  0  0  0
 19 17  1  0  0  0  0
 40 23  1  0  0  0  0
 28 29  1  6  0  0  0
 40  3  1  0  0  0  0
 28 30  1  0  0  0  0
 23 21  1  0  0  0  0
 11 12  1  0  0  0  0
  5  4  2  0  0  0  0
 32 33  1  0  0  0  0
 38 27  1  0  0  0  0
 33 34  1  0  0  0  0
  6 17  1  0  0  0  0
 33 35  2  0  0  0  0
 38 40  1  0  0  0  0
  3  2  1  0  0  0  0
 27 26  1  0  0  0  0
  7  8  1  0  0  0  0
 26 25  1  0  0  0  0
 12 13  1  0  0  0  0
 25 23  1  0  0  0  0
 13 14  1  0  0  0  0
 36 31  1  0  0  0  0
 13 15  2  0  0  0  0
 36 37  1  0  0  0  0
  2  1  1  0  0  0  0
  6 46  1  6  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 11 55  1  1  0  0  0
  9 51  1  6  0  0  0
  7 47  1  1  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 40 96  1  1  0  0  0
 27 78  1  1  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 31 85  1  6  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 39 93  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
  3 44  1  6  0  0  0
  4 45  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
    0.0262    3.4853   -4.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    2.4803   -3.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.3750   -2.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2419    3.2475   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    2.8938   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    3.9369    0.7852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7568    3.8200    0.8497 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3830    3.9243   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    4.8705    1.8178 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9007    4.7529    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    4.7344    3.2186 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2814    5.7756    4.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    5.5221    5.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    6.6849    6.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    4.5047    5.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    4.9214    3.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063    3.9555    2.1820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9448    4.4935    2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    2.5253    2.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677    1.5300    1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    1.4818    0.3948 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5219    0.6634    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    0.7864   -0.5428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3194    1.5284   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -0.6908   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -1.4824   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671   -1.5190   -2.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9486   -2.6324   -3.4667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4812   -2.8010   -3.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -3.9963   -3.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.3258   -4.9598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5199   -3.5570   -5.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -3.4773   -7.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -4.8338   -7.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -2.4614   -7.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -1.5765   -5.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075   -0.2044   -4.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -0.0831   -3.1183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5817    0.4884   -3.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    0.8764   -2.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0224    4.4707   -4.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    3.2507   -4.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    3.5065   -5.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    2.7840   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    4.2581   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    4.9307    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    2.8407    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    4.9030   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    3.1518   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    3.7752   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    5.8789    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885    5.0101    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    3.7367    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    5.4399    2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    3.7516    3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    7.5783    5.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091    6.8480    5.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    6.4688    7.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    4.8390    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    5.9611    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    4.4772    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    3.9198    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    5.5300    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    2.1587    2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    2.5359    3.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    0.5316    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    1.7811    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    0.7140   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387    1.0136    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -0.3889    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    1.2976    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    2.6149   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653    1.2402   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -1.2350   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.7418    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -2.4972   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -1.0734   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -1.8355   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126   -1.8685   -3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -3.1461   -2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -3.5454   -4.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -4.2133   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -4.8305   -3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -4.0073   -3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   -1.7173   -5.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -5.2071   -7.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -5.5184   -7.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   -4.7626   -8.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -1.4517   -6.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -2.1861   -4.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    0.5422   -5.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    0.0324   -4.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    0.3630   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    0.0079   -4.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    1.5481   -3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387    0.4841   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 28  1  0
 28 27  1  0
 38 37  1  0
  6  7  1  0
 17 18  1  6
 17 16  1  0
 23 24  1  6
 16 11  1  0
 38 39  1  6
 11  9  1  0
  9  7  1  0
 21 22  1  1
  5 21  1  0
  9 10  1  0
  5  6  1  0
 31 32  1  0
 21 20  1  0
 20 19  1  0
  4  3  1  0
 19 17  1  0
 40 23  1  0
 28 29  1  6
 40  3  1  0
 28 30  1  0
 23 21  1  0
 11 12  1  0
  5  4  2  0
 32 33  1  0
 38 27  1  0
 33 34  1  0
  6 17  1  0
 33 35  2  0
 38 40  1  0
  3  2  1  0
 27 26  1  0
  7  8  1  0
 26 25  1  0
 12 13  1  0
 25 23  1  0
 13 14  1  0
 36 31  1  0
 13 15  2  0
 36 37  1  0
  2  1  1  0
  6 46  1  6
 16 59  1  0
 16 60  1  0
 11 55  1  1
  9 51  1  6
  7 47  1  1
 20 66  1  0
 20 67  1  0
 19 64  1  0
 19 65  1  0
 40 96  1  1
 27 78  1  1
 26 76  1  0
 26 77  1  0
 25 74  1  0
 25 75  1  0
 36 89  1  0
 36 90  1  0
 31 85  1  6
 37 91  1  0
 37 92  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
  3 44  1  6
  4 45  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END


  Mrv1652306192119283D          

 96100  0  0  0  0            999 V2000
    0.0262    3.4853   -4.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    2.4803   -3.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.3750   -2.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2419    3.2475   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    2.8938   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    3.9369    0.7852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7568    3.8200    0.8497 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3830    3.9243   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    4.8705    1.8178 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9007    4.7529    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    4.7344    3.2186 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2814    5.7756    4.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    5.5221    5.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    6.6849    6.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    4.5047    5.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    4.9214    3.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5063    3.9555    2.1820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9448    4.4935    2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    2.5253    2.7693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2677    1.5300    1.8846 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1954    1.4818    0.3948 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5219    0.6634    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    0.7864   -0.5428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3194    1.5284   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -0.6908   -0.1350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0462   -1.4824   -1.1247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3671   -1.5190   -2.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9486   -2.6324   -3.4667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4812   -2.8010   -3.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -3.9963   -3.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.3258   -4.9598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5199   -3.5570   -5.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -3.4773   -7.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -4.8338   -7.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -2.4614   -7.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -1.5765   -5.0729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3075   -0.2044   -4.3936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2179   -0.0831   -3.1183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5817    0.4884   -3.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    0.8764   -2.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0224    4.4707   -4.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    3.2507   -4.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    3.5065   -5.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    2.7840   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    4.2581   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    4.9307    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    2.8407    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    4.9030   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    3.1518   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    3.7752   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    5.8789    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885    5.0101    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    3.7367    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    5.4399    2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    3.7516    3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    7.5783    5.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091    6.8480    5.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    6.4688    7.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    4.8390    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    5.9611    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    4.4772    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    3.9198    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    5.5300    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    2.1587    2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    2.5359    3.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    0.5316    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    1.7811    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    0.7140   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387    1.0136    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -0.3889    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    1.2976    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    2.6149   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653    1.2402   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -1.2350   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.7418    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -2.4972   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -1.0734   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -1.8355   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126   -1.8685   -3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -3.1461   -2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -3.5454   -4.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -4.2133   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -4.8305   -3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -4.0073   -3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   -1.7173   -5.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -5.2071   -7.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -5.5184   -7.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   -4.7626   -8.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -1.4517   -6.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -2.1861   -4.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    0.5422   -5.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    0.0324   -4.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    0.3630   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    0.0079   -4.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    1.5481   -3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387    0.4841   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 28  1  0  0  0  0
 28 27  1  0  0  0  0
 38 37  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  1  6  0  0  0
 17 16  1  0  0  0  0
 23 24  1  6  0  0  0
 16 11  1  0  0  0  0
 38 39  1  6  0  0  0
 11  9  1  0  0  0  0
  9  7  1  0  0  0  0
 21 22  1  1  0  0  0
  5 21  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
 31 32  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
  4  3  1  0  0  0  0
 19 17  1  0  0  0  0
 40 23  1  0  0  0  0
 28 29  1  6  0  0  0
 40  3  1  0  0  0  0
 28 30  1  0  0  0  0
 23 21  1  0  0  0  0
 11 12  1  0  0  0  0
  5  4  2  0  0  0  0
 32 33  1  0  0  0  0
 38 27  1  0  0  0  0
 33 34  1  0  0  0  0
  6 17  1  0  0  0  0
 33 35  2  0  0  0  0
 38 40  1  0  0  0  0
  3  2  1  0  0  0  0
 27 26  1  0  0  0  0
  7  8  1  0  0  0  0
 26 25  1  0  0  0  0
 12 13  1  0  0  0  0
 25 23  1  0  0  0  0
 13 14  1  0  0  0  0
 36 31  1  0  0  0  0
 13 15  2  0  0  0  0
 36 37  1  0  0  0  0
  2  1  1  0  0  0  0
  6 46  1  6  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 11 55  1  1  0  0  0
  9 51  1  6  0  0  0
  7 47  1  1  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 40 96  1  1  0  0  0
 27 78  1  1  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 31 85  1  6  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 39 93  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
  3 44  1  6  0  0  0
  4 45  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025325

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]1([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O5/c1-20-21(2)29-24-18-25(38-11)30-33(8)14-13-28(40-23(4)37)31(5,6)27(33)12-15-35(30,10)34(24,9)17-16-32(29,7)19-26(20)39-22(3)36/h18,20-21,25-30H,12-17,19H2,1-11H3/t20-,21-,25+,26-,27-,28+,29-,30+,32-,33-,34+,35+/m0/s1

> <INCHI_KEY>
SPLARDYYDJIQKH-LSVGOXPJSA-N

> <FORMULA>
C35H56O5

> <MOLECULAR_WEIGHT>
556.828

> <EXACT_MASS>
556.412774903

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
66.83224290333987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4aS,6aS,6bR,8aR,10R,12aS,12bR,13R,14bR)-10-(acetyloxy)-13-methoxy-1,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-yl acetate

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
6.453868000999997

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.151122302206148

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
158.066

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4aS,6aS,6bR,8aR,10R,12aS,12bR,13R,14bR)-10-(acetyloxy)-13-methoxy-1,2,4a,6a,6b,9,9,12a-octamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picen-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
    0.0262    3.4853   -4.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    2.4803   -3.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.3750   -2.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2419    3.2475   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    2.8938   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    3.9369    0.7852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7568    3.8200    0.8497 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3830    3.9243   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    4.8705    1.8178 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9007    4.7529    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    4.7344    3.2186 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2814    5.7756    4.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    5.5221    5.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    6.6849    6.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    4.5047    5.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    4.9214    3.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063    3.9555    2.1820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9448    4.4935    2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    2.5253    2.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677    1.5300    1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    1.4818    0.3948 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5219    0.6634    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    0.7864   -0.5428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3194    1.5284   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -0.6908   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -1.4824   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671   -1.5190   -2.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9486   -2.6324   -3.4667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4812   -2.8010   -3.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -3.9963   -3.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.3258   -4.9598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5199   -3.5570   -5.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -3.4773   -7.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -4.8338   -7.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -2.4614   -7.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -1.5765   -5.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075   -0.2044   -4.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -0.0831   -3.1183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5817    0.4884   -3.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    0.8764   -2.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0224    4.4707   -4.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    3.2507   -4.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    3.5065   -5.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    2.7840   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    4.2581   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    4.9307    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    2.8407    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    4.9030   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    3.1518   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    3.7752   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    5.8789    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885    5.0101    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    3.7367    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    5.4399    2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    3.7516    3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    7.5783    5.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091    6.8480    5.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    6.4688    7.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    4.8390    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    5.9611    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    4.4772    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    3.9198    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    5.5300    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    2.1587    2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    2.5359    3.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    0.5316    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    1.7811    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    0.7140   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387    1.0136    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -0.3889    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    1.2976    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    2.6149   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653    1.2402   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -1.2350   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.7418    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -2.4972   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -1.0734   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -1.8355   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126   -1.8685   -3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -3.1461   -2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -3.5454   -4.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -4.2133   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -4.8305   -3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -4.0073   -3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   -1.7173   -5.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -5.2071   -7.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -5.5184   -7.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   -4.7626   -8.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -1.4517   -6.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -2.1861   -4.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    0.5422   -5.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    0.0324   -4.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    0.3630   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    0.0079   -4.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    1.5481   -3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387    0.4841   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 28  1  0
 28 27  1  0
 38 37  1  0
  6  7  1  0
 17 18  1  6
 17 16  1  0
 23 24  1  6
 16 11  1  0
 38 39  1  6
 11  9  1  0
  9  7  1  0
 21 22  1  1
  5 21  1  0
  9 10  1  0
  5  6  1  0
 31 32  1  0
 21 20  1  0
 20 19  1  0
  4  3  1  0
 19 17  1  0
 40 23  1  0
 28 29  1  6
 40  3  1  0
 28 30  1  0
 23 21  1  0
 11 12  1  0
  5  4  2  0
 32 33  1  0
 38 27  1  0
 33 34  1  0
  6 17  1  0
 33 35  2  0
 38 40  1  0
  3  2  1  0
 27 26  1  0
  7  8  1  0
 26 25  1  0
 12 13  1  0
 25 23  1  0
 13 14  1  0
 36 31  1  0
 13 15  2  0
 36 37  1  0
  2  1  1  0
  6 46  1  6
 16 59  1  0
 16 60  1  0
 11 55  1  1
  9 51  1  6
  7 47  1  1
 20 66  1  0
 20 67  1  0
 19 64  1  0
 19 65  1  0
 40 96  1  1
 27 78  1  1
 26 76  1  0
 26 77  1  0
 25 74  1  0
 25 75  1  0
 36 89  1  0
 36 90  1  0
 31 85  1  6
 37 91  1  0
 37 92  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
  3 44  1  6
  4 45  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
  1 41  1  0
  1 42  1  0
  1 43  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       0.026   3.485  -4.542  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.454   2.480  -3.632  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.375   2.375  -2.470  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.242   3.248  -1.409  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.531   2.894  -0.138  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.192   3.937   0.785  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.757   3.820   0.850  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.383   3.924  -0.552  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.370   4.870   1.818  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.901   4.753   1.924  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.743   4.734   3.219  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.281   5.776   4.063  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.288   5.522   5.400  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.881   6.685   6.136  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.874   4.505   5.937  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.231   4.921   3.145  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.506   3.955   2.182  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.945   4.494   2.063  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.491   2.525   2.769  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.268   1.530   1.885  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.195   1.482   0.395  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.522   0.663   0.364  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.959   0.786  -0.543  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.319   1.528  -0.349  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.198  -0.691  -0.135  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.046  -1.482  -1.125  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.367  -1.519  -2.505  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.949  -2.632  -3.467  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.481  -2.801  -3.358  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.333  -3.996  -3.040  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.599  -2.326  -4.960  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.520  -3.557  -5.712  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.775  -3.477  -7.046  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.646  -4.834  -7.668  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.066  -2.461  -7.661  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.278  -1.577  -5.073  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.308  -0.204  -4.394  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.218  -0.083  -3.118  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.582   0.488  -3.579  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.487   0.876  -2.050  0.00  0.00           C+0
HETATM   41  H   UNK     0       0.022   4.471  -4.067  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.970   3.251  -4.930  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.727   3.506  -5.381  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.369   2.784  -2.677  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.476   4.258  -1.736  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.001   4.931   0.349  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.033   2.841   1.246  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.184   4.903  -1.001  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.001   3.152  -1.226  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.466   3.775  -0.524  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.158   5.879   1.436  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.388   5.010   0.979  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.199   3.737   2.202  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.307   5.440   2.673  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.001   3.752   3.633  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.275   7.578   5.966  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.909   6.848   5.803  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.891   6.469   7.208  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.800   4.839   4.152  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.034   5.961   2.844  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.448   4.477   3.037  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.560   3.920   1.368  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.951   5.530   1.706  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.510   2.159   2.932  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.019   2.536   3.761  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.177   0.532   2.332  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.326   1.781   1.969  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.028   0.714  -0.605  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.239   1.014   1.108  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.379  -0.389   0.615  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.775   1.298   0.619  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.227   2.615  -0.413  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.065   1.240  -1.085  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.256  -1.235  -0.044  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.670  -0.742   0.854  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.150  -2.497  -0.725  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.059  -1.073  -1.180  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.330  -1.835  -2.304  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.013  -1.869  -3.564  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.786  -3.146  -2.365  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.844  -3.545  -4.077  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.523  -4.213  -1.984  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.757  -4.830  -3.611  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.248  -4.007  -3.189  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.396  -1.717  -5.399  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.628  -5.207  -7.537  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.369  -5.518  -7.217  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.856  -4.763  -8.740  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.010  -1.452  -6.124  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.525  -2.186  -4.637  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.615   0.542  -5.137  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.736   0.032  -4.152  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.371   0.363  -2.839  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.950   0.008  -4.487  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.525   1.548  -3.835  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.539   0.484  -2.055  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3    4   40    2   44                                             
CONECT    4    3    5   45                                                  
CONECT    5   21    6    4                                                  
CONECT    6    7    5   17   46                                             
CONECT    7    6    9    8   47                                             
CONECT    8    7   48   49   50                                             
CONECT    9   11    7   10   51                                             
CONECT   10    9   52   53   54                                             
CONECT   11   16    9   12   55                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   56   57   58                                             
CONECT   15   13                                                            
CONECT   16   17   11   59   60                                             
CONECT   17   18   16   19    6                                             
CONECT   18   17   61   62   63                                             
CONECT   19   20   17   64   65                                             
CONECT   20   21   19   66   67                                             
CONECT   21   22    5   20   23                                             
CONECT   22   21   68   69   70                                             
CONECT   23   24   40   21   25                                             
CONECT   24   23   71   72   73                                             
CONECT   25   26   23   74   75                                             
CONECT   26   27   25   76   77                                             
CONECT   27   28   38   26   78                                             
CONECT   28   31   27   29   30                                             
CONECT   29   28   79   80   81                                             
CONECT   30   28   82   83   84                                             
CONECT   31   28   32   36   85                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   86   87   88                                             
CONECT   35   33                                                            
CONECT   36   31   37   89   90                                             
CONECT   37   38   36   91   92                                             
CONECT   38   37   39   27   40                                             
CONECT   39   38   93   94   95                                             
CONECT   40   23    3   38   96                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  200    0
END

RDKit          3D

96100  0  0  0  0  0  0  0  0999 V2000
    0.0262    3.4853   -4.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    2.4803   -3.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.3750   -2.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2419    3.2475   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    2.8938   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    3.9369    0.7852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7568    3.8200    0.8497 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3830    3.9243   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    4.8705    1.8178 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9007    4.7529    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    4.7344    3.2186 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2814    5.7756    4.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    5.5221    5.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    6.6849    6.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    4.5047    5.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    4.9214    3.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063    3.9555    2.1820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9448    4.4935    2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    2.5253    2.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677    1.5300    1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    1.4818    0.3948 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5219    0.6634    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    0.7864   -0.5428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3194    1.5284   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -0.6908   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -1.4824   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671   -1.5190   -2.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9486   -2.6324   -3.4667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4812   -2.8010   -3.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -3.9963   -3.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.3258   -4.9598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5199   -3.5570   -5.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -3.4773   -7.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -4.8338   -7.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -2.4614   -7.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -1.5765   -5.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075   -0.2044   -4.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -0.0831   -3.1183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5817    0.4884   -3.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    0.8764   -2.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0224    4.4707   -4.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    3.2507   -4.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    3.5065   -5.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    2.7840   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    4.2581   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    4.9307    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    2.8407    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    4.9030   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    3.1518   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    3.7752   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    5.8789    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885    5.0101    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    3.7367    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    5.4399    2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    3.7516    3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    7.5783    5.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091    6.8480    5.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    6.4688    7.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    4.8390    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    5.9611    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    4.4772    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    3.9198    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    5.5300    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    2.1587    2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    2.5359    3.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    0.5316    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    1.7811    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    0.7140   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387    1.0136    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -0.3889    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    1.2976    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    2.6149   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653    1.2402   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -1.2350   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.7418    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -2.4972   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -1.0734   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -1.8355   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126   -1.8685   -3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -3.1461   -2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -3.5454   -4.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -4.2133   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -4.8305   -3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -4.0073   -3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   -1.7173   -5.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -5.2071   -7.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -5.5184   -7.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   -4.7626   -8.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -1.4517   -6.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -2.1861   -4.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    0.5422   -5.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    0.0324   -4.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    0.3630   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    0.0079   -4.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    1.5481   -3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387    0.4841   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 28  1  0
 28 27  1  0
 38 37  1  0
  6  7  1  0
 17 18  1  6
 17 16  1  0
 23 24  1  6
 16 11  1  0
 38 39  1  6
 11  9  1  0
  9  7  1  0
 21 22  1  1
  5 21  1  0
  9 10  1  0
  5  6  1  0
 31 32  1  0
 21 20  1  0
 20 19  1  0
  4  3  1  0
 19 17  1  0
 40 23  1  0
 28 29  1  6
 40  3  1  0
 28 30  1  0
 23 21  1  0
 11 12  1  0
  5  4  2  0
 32 33  1  0
 38 27  1  0
 33 34  1  0
  6 17  1  0
 33 35  2  0
 38 40  1  0
  3  2  1  0
 27 26  1  0
  7  8  1  0
 26 25  1  0
 12 13  1  0
 25 23  1  0
 13 14  1  0
 36 31  1  0
 13 15  2  0
 36 37  1  0
  2  1  1  0
  6 46  1  6
 16 59  1  0
 16 60  1  0
 11 55  1  1
  9 51  1  6
  7 47  1  1
 20 66  1  0
 20 67  1  0
 19 64  1  0
 19 65  1  0
 40 96  1  1
 27 78  1  1
 26 76  1  0
 26 77  1  0
 25 74  1  0
 25 75  1  0
 36 89  1  0
 36 90  1  0
 31 85  1  6
 37 91  1  0
 37 92  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
  3 44  1  6
  4 45  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆O₅

Average Mass

556.8280 Da

Monoisotopic Mass

556.41277 Da

IUPAC Name

(1R,2S,3S,4aS,6aS,6bR,8aR,10R,12aS,12bR,13R,14bR)-10-(acetyloxy)-13-methoxy-1,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-yl acetate

Traditional Name

(1R,2S,3S,4aS,6aS,6bR,8aR,10R,12aS,12bR,13R,14bR)-10-(acetyloxy)-13-methoxy-1,2,4a,6a,6b,9,9,12a-octamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picen-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C2[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]1([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C35H56O5/c1-20-21(2)29-24-18-25(38-11)30-33(8)14-13-28(40-23(4)37)31(5,6)27(33)12-15-35(30,10)34(24,9)17-16-32(29,7)19-26(20)39-22(3)36/h18,20-21,25-30H,12-17,19H2,1-11H3/t20-,21-,25+,26-,27-,28+,29-,30+,32-,33-,34+,35+/m0/s1

InChI Key

SPLARDYYDJIQKH-LSVGOXPJSA-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
Hippocratea excelsa	JEOL database	Caceres-Castillo, D., et al, Phytochem. 69, 1057 (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	6.11	ALOGPS
logP	6.45	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	158.07 m³·mol⁻¹	ChemAxon
Polarizability	66.83 Å³	ChemAxon
Number of Rings	5	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

Caceres-Castillo, D., et al. (2008). Caceres-Castillo, D., et al, Phytochem. 69, 1057 (2008). Phytochem..

Showing NP-Card for 3alpha,21beta-diacetoxy-11alpha-methoxy-urs-12-ene (NP0025325)

MOL for NP0025325 (3alpha,21beta-diacetoxy-11alpha-methoxy-urs-12-ene)

3D MOL for NP0025325 (3alpha,21beta-diacetoxy-11alpha-methoxy-urs-12-ene)

3D SDF for NP0025325 (3alpha,21beta-diacetoxy-11alpha-methoxy-urs-12-ene)

3D-SDF for NP0025325 (3alpha,21beta-diacetoxy-11alpha-methoxy-urs-12-ene)

PDB for NP0025325 (3alpha,21beta-diacetoxy-11alpha-methoxy-urs-12-ene)

3D PDB for NP0025325 (3alpha,21beta-diacetoxy-11alpha-methoxy-urs-12-ene)

SMILES for NP0025325 (3alpha,21beta-diacetoxy-11alpha-methoxy-urs-12-ene)

INCHI for NP0025325 (3alpha,21beta-diacetoxy-11alpha-methoxy-urs-12-ene)

Structure for NP0025325 (3alpha,21beta-diacetoxy-11alpha-methoxy-urs-12-ene)

3D Structure for NP0025325 (3alpha,21beta-diacetoxy-11alpha-methoxy-urs-12-ene)