NP-MRD: Showing NP-Card for methyl 3beta-hydroxy-23-oxo-29-nor-cycloart-24-en-28-oate 3-sulfate (NP0029074)

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Record Information

Version

1.0

Created at

2021-06-19 20:47:18 UTC

Updated at

2021-06-29 23:56:13 UTC

NP-MRD ID

NP0029074

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3beta-hydroxy-23-oxo-29-nor-cycloart-24-en-28-oate 3-sulfate

Provided By

JEOL Database JEOL Logo

Description

methyl 3beta-hydroxy-23-oxo-29-nor-cycloart-24-en-28-oate 3-sulfate is found in Tricleocarpa fragilis. It was first documented in 2000 (Horgen, F. D., et al.). Based on a literature review very few articles have been published on (1S,3R,6S,7S,8S,11S,12S,15R,16R)-7-(methoxycarbonyl)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl sulfate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122473D          

 83 87  0  0  0  0            999 V2000
    6.1493    4.0876   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    3.0921   -0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    3.4557    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    4.6014    1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    2.2874    1.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7027    1.8591    0.7886 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7537    3.0148    0.4470 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5790    2.4957   -0.3765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3273    1.5951    0.4748 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4662    0.4682    1.1815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0345   -0.9679    1.0048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5481   -1.1919    0.8329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3741    0.0864    0.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6725    0.6716    2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -0.0702   -0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9693   -0.6611    0.5719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7283   -2.0661    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -0.6664   -0.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1001   -1.5638   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2238   -2.7839   -1.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484   -0.8936   -2.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -1.3279   -3.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -0.5864   -5.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769   -2.5310   -3.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    1.3669   -0.6727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6322    2.1306   -0.5899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5704    1.0589   -0.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1503    0.4383   -1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    0.8506    2.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9866    0.6601    1.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9382   -0.5176    1.5613 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1106   -0.1244    2.4554 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    1.1129    1.9336 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7944    1.4961    2.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729    1.1653    2.6771 S   0  0  1  0  0  6  0  0  0  0  0  0
    7.9968    1.4969    3.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847   -0.2561    2.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7300    2.0499    1.5722 O   0  5  0  0  0  1  0  0  0  0  0  0
    6.8105    4.4721    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    4.9014   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675    3.6269   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    2.6372    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    1.5080   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    3.7712   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    3.5164    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    1.9577   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    3.3474   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    2.2515    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -1.3996    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -1.5837    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -1.7618    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -1.8638   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    0.8539    2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    1.6131    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -0.0225    2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -0.7235   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274   -0.0130    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682   -2.5239    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -2.0385    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -2.7263    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0950   -1.0102    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691    0.3515   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4202    0.0145   -3.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688    0.2742   -5.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048   -1.2498   -5.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -0.2157   -5.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -3.3316   -4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -2.9245   -2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -2.2682   -3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152    1.3316   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    1.8994   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    2.6817   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    2.8798    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -0.0677   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -0.2828   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    1.2159   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558    1.8529    2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    0.1102    3.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993   -0.8196    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -1.3926    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    0.0705    3.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -0.9684    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.8458    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0  0  0  0
 33  5  1  0  0  0  0
 30 29  1  1  0  0  0
 30 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
  5  6  1  0  0  0  0
 30 31  1  0  0  0  0
 13 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 15  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 13 14  1  1  0  0  0
 22 23  1  0  0  0  0
 19 21  1  0  0  0  0
 22 24  1  0  0  0  0
 16 18  1  0  0  0  0
 34 35  1  0  0  0  0
 21 22  2  3  0  0  0
 35 36  2  0  0  0  0
 16 17  1  0  0  0  0
 35 37  2  0  0  0  0
 30  6  1  0  0  0  0
 35 38  1  6  0  0  0
 10 29  1  1  0  0  0
 10 11  1  0  0  0  0
 27 28  1  6  0  0  0
  9 27  1  0  0  0  0
 19 20  2  0  0  0  0
 13 12  1  0  0  0  0
  5  3  1  0  0  0  0
 12 11  1  0  0  0  0
  3  4  2  0  0  0  0
 32 33  1  0  0  0  0
  3  2  1  0  0  0  0
 32 31  1  0  0  0  0
  2  1  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 16 57  1  1  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 21 63  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 83  1  6  0  0  0
  5 42  1  1  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
  6 43  1  6  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  1  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 15 56  1  6  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
M  CHG  1  38  -1
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    6.1493    4.0876   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    3.0921   -0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    3.4557    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    4.6014    1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    2.2874    1.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7027    1.8591    0.7886 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7537    3.0148    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    2.4957   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    1.5951    0.4748 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4662    0.4682    1.1815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0345   -0.9679    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -1.1919    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741    0.0864    0.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6725    0.6716    2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -0.0702   -0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9693   -0.6611    0.5719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7283   -2.0661    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -0.6664   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1001   -1.5638   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2238   -2.7839   -1.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484   -0.8936   -2.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -1.3279   -3.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -0.5864   -5.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769   -2.5310   -3.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    1.3669   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322    2.1306   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    1.0589   -0.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1503    0.4383   -1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    0.8506    2.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    0.6601    1.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9382   -0.5176    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106   -0.1244    2.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    1.1129    1.9336 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7944    1.4961    2.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729    1.1653    2.6771 S   0  0  1  0  0  6  0  0  0  0  0  0
    7.9968    1.4969    3.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847   -0.2561    2.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7300    2.0499    1.5722 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.8105    4.4721    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    4.9014   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675    3.6269   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    2.6372    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    1.5080   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    3.7712   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    3.5164    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    1.9577   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    3.3474   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    2.2515    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -1.3996    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -1.5837    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -1.7618    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -1.8638   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    0.8539    2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    1.6131    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -0.0225    2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -0.7235   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274   -0.0130    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682   -2.5239    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -2.0385    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -2.7263    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0950   -1.0102    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691    0.3515   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4202    0.0145   -3.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688    0.2742   -5.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048   -1.2498   -5.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -0.2157   -5.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -3.3316   -4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -2.9245   -2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -2.2682   -3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152    1.3316   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    1.8994   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    2.6817   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    2.8798    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -0.0677   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -0.2828   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    1.2159   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558    1.8529    2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    0.1102    3.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993   -0.8196    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -1.3926    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    0.0705    3.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -0.9684    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.8458    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 33  5  1  0
 30 29  1  1
 30 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
  5  6  1  0
 30 31  1  0
 13 27  1  0
 27 26  1  0
 26 25  1  0
 25 15  1  0
 13 15  1  0
 15 16  1  0
 18 19  1  0
 13 14  1  1
 22 23  1  0
 19 21  1  0
 22 24  1  0
 16 18  1  0
 34 35  1  0
 21 22  2  3
 35 36  2  0
 16 17  1  0
 35 37  2  0
 30  6  1  0
 35 38  1  6
 10 29  1  1
 10 11  1  0
 27 28  1  6
  9 27  1  0
 19 20  2  0
 13 12  1  0
  5  3  1  0
 12 11  1  0
  3  4  2  0
 32 33  1  0
  3  2  1  0
 32 31  1  0
  2  1  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 16 57  1  1
 18 61  1  0
 18 62  1  0
 21 63  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  6
  5 42  1  1
 31 79  1  0
 31 80  1  0
  6 43  1  6
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 12 51  1  0
 12 52  1  0
 11 49  1  0
 11 50  1  0
 29 77  1  0
 29 78  1  0
 26 72  1  0
 26 73  1  0
 25 70  1  0
 25 71  1  0
 15 56  1  6
 14 53  1  0
 14 54  1  0
 14 55  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  CHG  1  38  -1
M  END


  Mrv1652306192122473D          

 83 87  0  0  0  0            999 V2000
    6.1493    4.0876   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    3.0921   -0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    3.4557    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    4.6014    1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    2.2874    1.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7027    1.8591    0.7886 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7537    3.0148    0.4470 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5790    2.4957   -0.3765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3273    1.5951    0.4748 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4662    0.4682    1.1815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0345   -0.9679    1.0048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5481   -1.1919    0.8329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3741    0.0864    0.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6725    0.6716    2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -0.0702   -0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9693   -0.6611    0.5719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7283   -2.0661    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -0.6664   -0.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1001   -1.5638   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2238   -2.7839   -1.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484   -0.8936   -2.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -1.3279   -3.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -0.5864   -5.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769   -2.5310   -3.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    1.3669   -0.6727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6322    2.1306   -0.5899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5704    1.0589   -0.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1503    0.4383   -1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    0.8506    2.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9866    0.6601    1.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9382   -0.5176    1.5613 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1106   -0.1244    2.4554 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    1.1129    1.9336 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7944    1.4961    2.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729    1.1653    2.6771 S   0  0  1  0  0  6  0  0  0  0  0  0
    7.9968    1.4969    3.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847   -0.2561    2.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7300    2.0499    1.5722 O   0  5  0  0  0  1  0  0  0  0  0  0
    6.8105    4.4721    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    4.9014   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675    3.6269   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    2.6372    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    1.5080   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    3.7712   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    3.5164    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    1.9577   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    3.3474   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    2.2515    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -1.3996    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -1.5837    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -1.7618    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -1.8638   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    0.8539    2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    1.6131    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -0.0225    2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -0.7235   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274   -0.0130    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682   -2.5239    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -2.0385    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -2.7263    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0950   -1.0102    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691    0.3515   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4202    0.0145   -3.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688    0.2742   -5.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048   -1.2498   -5.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -0.2157   -5.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -3.3316   -4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -2.9245   -2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -2.2682   -3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152    1.3316   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    1.8994   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    2.6817   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    2.8798    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -0.0677   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -0.2828   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    1.2159   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558    1.8529    2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    0.1102    3.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993   -0.8196    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -1.3926    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    0.0705    3.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -0.9684    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.8458    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0  0  0  0
 33  5  1  0  0  0  0
 30 29  1  1  0  0  0
 30 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
  5  6  1  0  0  0  0
 30 31  1  0  0  0  0
 13 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 15  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 13 14  1  1  0  0  0
 22 23  1  0  0  0  0
 19 21  1  0  0  0  0
 22 24  1  0  0  0  0
 16 18  1  0  0  0  0
 34 35  1  0  0  0  0
 21 22  2  3  0  0  0
 35 36  2  0  0  0  0
 16 17  1  0  0  0  0
 35 37  2  0  0  0  0
 30  6  1  0  0  0  0
 35 38  1  6  0  0  0
 10 29  1  1  0  0  0
 10 11  1  0  0  0  0
 27 28  1  6  0  0  0
  9 27  1  0  0  0  0
 19 20  2  0  0  0  0
 13 12  1  0  0  0  0
  5  3  1  0  0  0  0
 12 11  1  0  0  0  0
  3  4  2  0  0  0  0
 32 33  1  0  0  0  0
  3  2  1  0  0  0  0
 32 31  1  0  0  0  0
  2  1  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 16 57  1  1  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 21 63  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 83  1  6  0  0  0
  5 42  1  1  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
  6 43  1  6  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  1  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 15 56  1  6  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
M  CHG  1  38  -1
M  END
> <DATABASE_ID>
NP0029074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])C([H])([H])[C@@]44C([H])([H])[C@@]34C([H])([H])C([H])([H])[C@]12C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O7S/c1-18(2)15-20(31)16-19(3)21-9-11-28(5)24-8-7-22-25(26(32)36-6)23(37-38(33,34)35)10-12-29(22)17-30(24,29)14-13-27(21,28)4/h15,19,21-25H,7-14,16-17H2,1-6H3,(H,33,34,35)/p-1/t19-,21-,22+,23+,24+,25+,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
WBSKPNZULYXHAJ-SRCQAPRMSA-M

> <FORMULA>
C30H45O7S

> <MOLECULAR_WEIGHT>
549.74

> <EXACT_MASS>
549.289148543

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.90257070973962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7-(methoxycarbonyl)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl sulfate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
5.564747921333332

> <ALOGPS_LOGS>
-6.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.566886883864055

> <JCHEM_PKA_STRONGEST_BASIC>
-4.360553054499867

> <JCHEM_POLAR_SURFACE_AREA>
109.80000000000001

> <JCHEM_REFRACTIVITY>
143.5067

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7-(methoxycarbonyl)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    6.1493    4.0876   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    3.0921   -0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    3.4557    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    4.6014    1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    2.2874    1.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7027    1.8591    0.7886 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7537    3.0148    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    2.4957   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    1.5951    0.4748 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4662    0.4682    1.1815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0345   -0.9679    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7283   -2.0661    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -0.6664   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1001   -1.5638   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2238   -2.7839   -1.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484   -0.8936   -2.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -1.3279   -3.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -0.5864   -5.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769   -2.5310   -3.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    1.3669   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322    2.1306   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    1.0589   -0.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1503    0.4383   -1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    0.8506    2.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    0.6601    1.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9382   -0.5176    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106   -0.1244    2.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    1.1129    1.9336 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7944    1.4961    2.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729    1.1653    2.6771 S   0  0  1  0  0  6  0  0  0  0  0  0
    7.9968    1.4969    3.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847   -0.2561    2.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7300    2.0499    1.5722 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.8105    4.4721    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    4.9014   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675    3.6269   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    2.6372    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    1.5080   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    3.7712   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    3.5164    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    1.9577   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    3.3474   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    2.2515    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -1.3996    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -1.5837    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -1.7618    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -1.8638   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    0.8539    2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    1.6131    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -0.0225    2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -0.7235   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274   -0.0130    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682   -2.5239    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -2.0385    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -2.7263    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0950   -1.0102    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691    0.3515   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4202    0.0145   -3.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688    0.2742   -5.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048   -1.2498   -5.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -0.2157   -5.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -3.3316   -4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -2.9245   -2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -2.2682   -3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152    1.3316   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    1.8994   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    2.6817   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    2.8798    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -0.0677   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -0.2828   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    1.2159   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558    1.8529    2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    0.1102    3.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993   -0.8196    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -1.3926    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    0.0705    3.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -0.9684    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.8458    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 33  5  1  0
 30 29  1  1
 30 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
  5  6  1  0
 30 31  1  0
 13 27  1  0
 27 26  1  0
 26 25  1  0
 25 15  1  0
 13 15  1  0
 15 16  1  0
 18 19  1  0
 13 14  1  1
 22 23  1  0
 19 21  1  0
 22 24  1  0
 16 18  1  0
 34 35  1  0
 21 22  2  3
 35 36  2  0
 16 17  1  0
 35 37  2  0
 30  6  1  0
 35 38  1  6
 10 29  1  1
 10 11  1  0
 27 28  1  6
  9 27  1  0
 19 20  2  0
 13 12  1  0
  5  3  1  0
 12 11  1  0
  3  4  2  0
 32 33  1  0
  3  2  1  0
 32 31  1  0
  2  1  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 16 57  1  1
 18 61  1  0
 18 62  1  0
 21 63  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  6
  5 42  1  1
 31 79  1  0
 31 80  1  0
  6 43  1  6
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 12 51  1  0
 12 52  1  0
 11 49  1  0
 11 50  1  0
 29 77  1  0
 29 78  1  0
 26 72  1  0
 26 73  1  0
 25 70  1  0
 25 71  1  0
 15 56  1  6
 14 53  1  0
 14 54  1  0
 14 55  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  CHG  1  38  -1
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       6.149   4.088  -0.587  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.265   3.092  -0.077  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.627   3.456   1.069  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.569   4.601   1.504  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.885   2.287   1.687  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.703   1.859   0.789  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.754   3.015   0.447  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.579   2.496  -0.377  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.327   1.595   0.475  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.466   0.468   1.182  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.035  -0.968   1.005  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.548  -1.192   0.833  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.374   0.086   0.653  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.672   0.672   2.066  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.716  -0.070  -0.134  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.969  -0.661   0.572  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.728  -2.066   1.136  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.219  -0.666  -0.340  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.100  -1.564  -1.560  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.224  -2.784  -1.487  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.848  -0.894  -2.868  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.969  -1.328  -3.790  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.796  -0.586  -5.088  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.077  -2.531  -3.639  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.963   1.367  -0.673  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.632   2.131  -0.590  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.570   1.059  -0.283  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.150   0.438  -1.652  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.013   0.851   2.551  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.987   0.660   1.417  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.938  -0.518   1.561  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.111  -0.124   2.455  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.854   1.113   1.934  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.794   1.496   2.931  0.00  0.00           O+0
HETATM   35  S   UNK     0       7.373   1.165   2.677  0.00  0.00           S+0
HETATM   36  O   UNK     0       7.997   1.497   3.953  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.385  -0.256   2.344  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.730   2.050   1.572  0.00  0.00           O-1
HETATM   39  H   UNK     0       6.811   4.472   0.197  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.574   4.901  -1.038  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.768   3.627  -1.362  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.508   2.637   2.658  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.114   1.508  -0.170  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.282   3.771  -0.145  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.395   3.516   1.353  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.976   1.958  -1.244  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.003   3.347  -0.757  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.707   2.252   1.271  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.483  -1.400   0.139  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.280  -1.584   1.857  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.907  -1.762   1.698  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.696  -1.864  -0.023  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.768   0.854   2.650  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.228   1.613   2.022  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.269  -0.023   2.667  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.522  -0.724  -0.992  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.227  -0.013   1.420  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.668  -2.524   1.463  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.077  -2.038   2.012  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.269  -2.726   0.393  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.095  -1.010   0.226  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.469   0.352  -0.660  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.420   0.015  -3.028  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.469   0.274  -5.167  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.005  -1.250  -5.934  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.770  -0.216  -5.180  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.407  -3.332  -4.308  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.046  -2.925  -2.620  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.046  -2.268  -3.899  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.315   1.332  -1.709  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.722   1.899  -0.087  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.434   2.682  -1.516  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.689   2.880   0.209  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.970  -0.068  -2.168  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.336  -0.283  -1.559  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.807   1.216  -2.344  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.856   1.853   2.936  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.985   0.110   3.345  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.299  -0.820   0.571  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.450  -1.393   2.002  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.754   0.071   3.476  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.804  -0.968   2.544  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.362   0.846   0.998  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5   33    6    3   42                                             
CONECT    6    7    5   30   43                                             
CONECT    7    6    8   44   45                                             
CONECT    8    7    9   46   47                                             
CONECT    9    8   10   27   48                                             
CONECT   10   30    9   29   11                                             
CONECT   11   10   12   49   50                                             
CONECT   12   13   11   51   52                                             
CONECT   13   27   15   14   12                                             
CONECT   14   13   53   54   55                                             
CONECT   15   25   13   16   56                                             
CONECT   16   15   18   17   57                                             
CONECT   17   16   58   59   60                                             
CONECT   18   19   16   61   62                                             
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22   63                                                  
CONECT   22   23   24   21                                                  
CONECT   23   22   64   65   66                                             
CONECT   24   22   67   68   69                                             
CONECT   25   26   15   70   71                                             
CONECT   26   27   25   72   73                                             
CONECT   27   13   26   28    9                                             
CONECT   28   27   74   75   76                                             
CONECT   29   30   10   77   78                                             
CONECT   30   29   10   31    6                                             
CONECT   31   30   32   79   80                                             
CONECT   32   33   31   81   82                                             
CONECT   33   34    5   32   83                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   21                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
    6.1493    4.0876   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    3.0921   -0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    3.4557    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    4.6014    1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    2.2874    1.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7027    1.8591    0.7886 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7537    3.0148    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    2.4957   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    1.5951    0.4748 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4662    0.4682    1.1815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0345   -0.9679    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -1.1919    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741    0.0864    0.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6725    0.6716    2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2193   -0.6664   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1001   -1.5638   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6322    2.1306   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0132    0.8506    2.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    0.6601    1.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9382   -0.5176    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106   -0.1244    2.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    1.1129    1.9336 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7944    1.4961    2.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729    1.1653    2.6771 S   0  0  1  0  0  6  0  0  0  0  0  0
    7.9968    1.4969    3.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847   -0.2561    2.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2279    1.6131    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -0.0225    2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -0.7235   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274   -0.0130    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682   -2.5239    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -2.0385    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -2.7263    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0950   -1.0102    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691    0.3515   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4202    0.0145   -3.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688    0.2742   -5.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048   -1.2498   -5.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -0.2157   -5.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -3.3316   -4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -2.9245   -2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -2.2682   -3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152    1.3316   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    1.8994   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    2.6817   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    2.8798    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -0.0677   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -0.2828   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2993   -0.8196    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -1.3926    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    0.0705    3.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -0.9684    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.8458    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
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  6  7  1  0
  7  8  1  0
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  9 27  1  0
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  5  3  1  0
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  3  4  2  0
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 24 69  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  CHG  1  38  -1
M  END

View in JSmol

Synonyms

Value	Source
(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7-(Methoxycarbonyl)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl sulfuric acid	Generator
(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7-(Methoxycarbonyl)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl sulphate	Generator
(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7-(Methoxycarbonyl)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl sulphuric acid	Generator

Chemical Formula

C₃₀H₄₅O₇S

Average Mass

549.7400 Da

Monoisotopic Mass

549.28915 Da

IUPAC Name

(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7-(methoxycarbonyl)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl sulfate

Traditional Name

(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7-(methoxycarbonyl)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl sulfate

CAS Registry Number

Not Available

SMILES

[H]C(C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])C([H])([H])[C@@]44C([H])([H])[C@@]34C([H])([H])C([H])([H])[C@]12C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O7S/c1-18(2)15-20(31)16-19(3)21-9-11-28(5)24-8-7-22-25(26(32)36-6)23(37-38(33,34)35)10-12-29(22)17-30(24,29)14-13-27(21,28)4/h15,19,21-25H,7-14,16-17H2,1-6H3,(H,33,34,35)/p-1/t19-,21-,22+,23+,24+,25+,27-,28+,29-,30+/m1/s1

InChI Key

WBSKPNZULYXHAJ-SRCQAPRMSA-M

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Tricleocarpa fragilis	JEOL database	Horgen, F. D., et al, J. Nat. Prod. 63, 210 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
23-oxosteroid
Sulfated steroid skeleton
Oxosteroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Enone
Organic sulfuric acid or derivatives
Acryloyl-group
Methyl ester
Alpha,beta-unsaturated ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic anion
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.05	ALOGPS
logP	5.56	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	109.8 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	143.51 m³·mol⁻¹	ChemAxon
Polarizability	59.9 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10276194

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21668755

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Horgen, F. D., et al. (2000). Horgen, F. D., et al, J. Nat. Prod. 63, 210 (2000). J. Nat. Prod..

Showing NP-Card for methyl 3beta-hydroxy-23-oxo-29-nor-cycloart-24-en-28-oate 3-sulfate (NP0029074)

MOL for NP0029074 (methyl 3beta-hydroxy-23-oxo-29-nor-cycloart-24-en-28-oate 3-sulfate)

3D MOL for NP0029074 (methyl 3beta-hydroxy-23-oxo-29-nor-cycloart-24-en-28-oate 3-sulfate)

3D SDF for NP0029074 (methyl 3beta-hydroxy-23-oxo-29-nor-cycloart-24-en-28-oate 3-sulfate)

3D-SDF for NP0029074 (methyl 3beta-hydroxy-23-oxo-29-nor-cycloart-24-en-28-oate 3-sulfate)

PDB for NP0029074 (methyl 3beta-hydroxy-23-oxo-29-nor-cycloart-24-en-28-oate 3-sulfate)

3D PDB for NP0029074 (methyl 3beta-hydroxy-23-oxo-29-nor-cycloart-24-en-28-oate 3-sulfate)

SMILES for NP0029074 (methyl 3beta-hydroxy-23-oxo-29-nor-cycloart-24-en-28-oate 3-sulfate)

INCHI for NP0029074 (methyl 3beta-hydroxy-23-oxo-29-nor-cycloart-24-en-28-oate 3-sulfate)

Structure for NP0029074 (methyl 3beta-hydroxy-23-oxo-29-nor-cycloart-24-en-28-oate 3-sulfate)

3D Structure for NP0029074 (methyl 3beta-hydroxy-23-oxo-29-nor-cycloart-24-en-28-oate 3-sulfate)