NP-MRD: Showing NP-Card for Lanosta-7,9(11)-dien-3b-acetyloxy-24,26-dihydroxy-25-methoxy (NP0013670)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 22:58:13 UTC

Updated at

2021-07-15 17:15:08 UTC

NP-MRD ID

NP0013670

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lanosta-7,9(11)-dien-3b-acetyloxy-24,26-dihydroxy-25-methoxy

Provided By

NPAtlas

Description

Lanosta-7,9(11)-dien-3b-acetyloxy-24,26-dihydroxy-25-methoxy is found in Haddowia longipes. Based on a literature review very few articles have been published on Lanosta-7,9(11)-dien-3b-acetyloxy-24,26-dihydroxy-25-methoxy.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106583D          

 92 95  0  0  0  0            999 V2000
   -9.2284   -0.6728   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0120   -0.0959   -1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912   -0.1925   -0.5417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2069    0.4707    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0642   -1.6141   -0.1872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2610   -2.3371    0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547    0.6160   -0.7739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4036   -0.0118   -1.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097    1.0730    0.2928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4025    0.3295    1.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1738   -0.3854    0.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3310   -1.4310   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    0.5805    0.5281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8353    1.3640    1.8410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3575    1.6707    1.9322 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1855    1.2089    0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0184    2.2430   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.7950    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.2657    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    0.8140    1.5766 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2377    0.7845    0.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6899    0.8707   -0.1626 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3959    0.7266    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    2.2954   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2993   -0.1045   -1.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1813   -1.0105   -0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5189   -1.1263   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4223   -2.0670    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005   -0.3686   -1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888   -0.9355   -1.9106 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9548   -0.4738   -1.9514 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5176   -0.3707   -0.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7944   -1.6934    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -0.1489   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.7630   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -0.5808   -0.9451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6935   -0.0408    0.3932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3484   -1.0374    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7039   -0.4353   -2.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2538   -1.7909   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9855   -0.3535   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6646    0.9178    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8869   -0.3186    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8508    1.2462    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5367   -2.2019   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4263   -1.7304    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3899   -2.5288    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4239    1.5860   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874   -0.0422   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285    1.9019    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    1.8140   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9741   -0.3764    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    1.0918    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -0.9128    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -2.3415    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -1.8747   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -1.0202   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    1.2288   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    0.7008    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    2.3044    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    1.2090    2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    2.7646    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    1.8970   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    2.8183   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    3.0098   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    1.9601    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -0.2047    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    1.5641    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    1.7104   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416    1.7291    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243   -0.0361    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4590    0.4958    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960    3.0073   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    2.2372   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874    2.5591   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    0.4253   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569   -1.8610    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1606   -3.1309   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4750   -1.8388   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -2.0100   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -1.0189   -2.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -1.1998   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.5473   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -2.5131   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.8918    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.7780    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -1.4637   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    0.0780   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.6041   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -2.0523    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.9947    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -0.9255    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 13  1  0  0  0  0
 37 16  1  0  0  0  0
 34 18  1  0  0  0  0
 32 21  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
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  6  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  1  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 58  1  6  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 69  1  6  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 76  1  6  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
M  END

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
   -9.2284   -0.6728   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0120   -0.0959   -1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912   -0.1925   -0.5417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2069    0.4707    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0642   -1.6141   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2610   -2.3371    0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547    0.6160   -0.7739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4036   -0.0118   -1.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097    1.0730    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025    0.3295    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738   -0.3854    0.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3310   -1.4310   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    0.5805    0.5281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8353    1.3640    1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.6707    1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    1.2089    0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0184    2.2430   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.7950    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.2657    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    0.8140    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    0.7845    0.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6899    0.8707   -0.1626 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3959    0.7266    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    2.2954   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2993   -0.1045   -1.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1813   -1.0105   -0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5189   -1.1263   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4223   -2.0670    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005   -0.3686   -1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888   -0.9355   -1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -0.4738   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176   -0.3707   -0.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7944   -1.6934    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -0.1489   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.7630   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -0.5808   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -0.0408    0.3932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3484   -1.0374    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7039   -0.4353   -2.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2538   -1.7909   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9855   -0.3535   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6646    0.9178    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8869   -0.3186    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8508    1.2462    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5367   -2.2019   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4263   -1.7304    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3899   -2.5288    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4239    1.5860   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874   -0.0422   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285    1.9019    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    1.8140   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9741   -0.3764    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    1.0918    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -0.9128    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -2.3415    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -1.8747   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -1.0202   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    1.2288   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    0.7008    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    2.3044    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    1.2090    2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    2.7646    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    1.8970   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    2.8183   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    3.0098   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    1.9601    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -0.2047    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    1.5641    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    1.7104   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416    1.7291    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243   -0.0361    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4590    0.4958    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960    3.0073   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    2.2372   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874    2.5591   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    0.4253   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569   -1.8610    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1606   -3.1309   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4750   -1.8388   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -2.0100   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -1.0189   -2.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -1.1998   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.5473   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -2.5131   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.8918    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.7780    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -1.4637   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    0.0780   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.6041   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -2.0523    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.9947    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -0.9255    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 37 13  1  0
 37 16  1  0
 34 18  1  0
 32 21  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  6
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  1
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  6
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  6
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  6
 28 77  1  0
 28 78  1  0
 28 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
M  END


  Mrv1652307042106583D          

 92 95  0  0  0  0            999 V2000
   -9.2284   -0.6728   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0120   -0.0959   -1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912   -0.1925   -0.5417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2069    0.4707    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0642   -1.6141   -0.1872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2610   -2.3371    0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547    0.6160   -0.7739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4036   -0.0118   -1.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097    1.0730    0.2928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4025    0.3295    1.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1738   -0.3854    0.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3310   -1.4310   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    0.5805    0.5281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8353    1.3640    1.8410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3575    1.6707    1.9322 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1855    1.2089    0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0184    2.2430   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.7950    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.2657    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    0.8140    1.5766 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2377    0.7845    0.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6899    0.8707   -0.1626 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3959    0.7266    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    2.2954   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2993   -0.1045   -1.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1813   -1.0105   -0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5189   -1.1263   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4223   -2.0670    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005   -0.3686   -1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888   -0.9355   -1.9106 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9548   -0.4738   -1.9514 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5176   -0.3707   -0.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7944   -1.6934    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -0.1489   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.7630   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -0.5808   -0.9451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6935   -0.0408    0.3932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3484   -1.0374    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7039   -0.4353   -2.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2538   -1.7909   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9855   -0.3535   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6646    0.9178    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8869   -0.3186    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8508    1.2462    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5367   -2.2019   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4263   -1.7304    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3899   -2.5288    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4239    1.5860   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874   -0.0422   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285    1.9019    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    1.8140   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9741   -0.3764    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    1.0918    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -0.9128    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -2.3415    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -1.8747   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -1.0202   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    1.2288   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    0.7008    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    2.3044    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    1.2090    2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    2.7646    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    1.8970   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    2.8183   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    3.0098   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    1.9601    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -0.2047    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    1.5641    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    1.7104   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416    1.7291    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243   -0.0361    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4590    0.4958    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960    3.0073   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    2.2372   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874    2.5591   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    0.4253   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569   -1.8610    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1606   -3.1309   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4750   -1.8388   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -2.0100   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -1.0189   -2.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -1.1998   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.5473   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -2.5131   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.8918    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.7780    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -1.4637   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    0.0780   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.6041   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -2.0523    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.9947    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -0.9255    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 13  1  0  0  0  0
 37 16  1  0  0  0  0
 34 18  1  0  0  0  0
 32 21  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
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  6  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  1  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 58  1  6  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 69  1  6  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 76  1  6  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013670

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@](OC([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@]4([H])[C@](C3=C([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O5/c1-21(10-13-27(36)33(8,20-34)37-9)23-14-18-32(7)25-11-12-26-29(3,4)28(38-22(2)35)16-17-30(26,5)24(25)15-19-31(23,32)6/h11,15,21,23,26-28,34,36H,10,12-14,16-20H2,1-9H3/t21-,23-,26+,27-,28+,30-,31-,32+,33+/m1/s1

> <INCHI_KEY>
XBPRUSXYIYANFN-IKXQAHDVSA-N

> <FORMULA>
C33H54O5

> <MOLECULAR_WEIGHT>
530.79

> <EXACT_MASS>
530.397124839

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.15335420835878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,11R,14R,15R)-14-[(2R,5R,6S)-5,7-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-yl acetate

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
5.241654001000001

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.548219447695086

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.776273372168841

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1066326843297025

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
153.4553

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11R,14R,15R)-14-[(2R,5R,6S)-5,7-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
   -9.2284   -0.6728   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0120   -0.0959   -1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912   -0.1925   -0.5417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2069    0.4707    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0642   -1.6141   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2610   -2.3371    0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547    0.6160   -0.7739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4036   -0.0118   -1.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097    1.0730    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025    0.3295    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738   -0.3854    0.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3310   -1.4310   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    0.5805    0.5281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8353    1.3640    1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.6707    1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    1.2089    0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0184    2.2430   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.7950    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.2657    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    0.8140    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    0.7845    0.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6899    0.8707   -0.1626 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3959    0.7266    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    2.2954   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2993   -0.1045   -1.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1813   -1.0105   -0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5189   -1.1263   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4223   -2.0670    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005   -0.3686   -1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888   -0.9355   -1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -0.4738   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176   -0.3707   -0.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7944   -1.6934    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -0.1489   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.7630   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -0.5808   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -0.0408    0.3932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3484   -1.0374    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7039   -0.4353   -2.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2538   -1.7909   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9855   -0.3535   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6646    0.9178    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8869   -0.3186    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8508    1.2462    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5367   -2.2019   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4263   -1.7304    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3899   -2.5288    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4239    1.5860   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874   -0.0422   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285    1.9019    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    1.8140   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9741   -0.3764    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    1.0918    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -0.9128    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -2.3415    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -1.8747   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -1.0202   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    1.2288   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    0.7008    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    2.3044    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    1.2090    2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    2.7646    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    1.8970   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    2.8183   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    3.0098   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    1.9601    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -0.2047    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    1.5641    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    1.7104   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416    1.7291    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243   -0.0361    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4590    0.4958    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960    3.0073   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    2.2372   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874    2.5591   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    0.4253   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569   -1.8610    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1606   -3.1309   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4750   -1.8388   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -2.0100   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -1.0189   -2.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -1.1998   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.5473   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -2.5131   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.8918    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.7780    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -1.4637   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    0.0780   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.6041   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -2.0523    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.9947    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -0.9255    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 37 13  1  0
 37 16  1  0
 34 18  1  0
 32 21  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  6
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  1
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  6
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  6
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  6
 28 77  1  0
 28 78  1  0
 28 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.228  -0.673  -1.802  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.012  -0.096  -1.728  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.291  -0.193  -0.542  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.207   0.471   0.492  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.064  -1.614  -0.187  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.261  -2.337   0.028  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.055   0.616  -0.774  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.404  -0.012  -1.868  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.210   1.073   0.293  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.402   0.330   1.229  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.174  -0.385   0.833  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.331  -1.431  -0.181  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.029   0.581   0.528  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.835   1.364   1.841  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.358   1.671   1.932  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.186   1.209   0.614  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.018   2.243  -0.438  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.587   0.795   0.647  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.430   1.266   1.578  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.870   0.814   1.577  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.238   0.785   0.086  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.690   0.871  -0.163  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.396   0.727   1.198  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.068   2.295  -0.610  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.299  -0.105  -1.083  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.181  -1.010  -0.400  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.519  -1.126  -0.652  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.422  -2.067   0.060  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.001  -0.369  -1.561  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.389  -0.936  -1.911  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.955  -0.474  -1.951  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.518  -0.371  -0.506  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.794  -1.693   0.178  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.057  -0.149  -0.356  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.153  -0.763  -1.071  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.322  -0.581  -0.945  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.694  -0.041   0.393  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.348  -1.037   1.466  0.00  0.00           C+0
HETATM   39  H   UNK     0      -9.704  -0.435  -2.825  0.00  0.00           H+0
HETATM   40  H   UNK     0      -9.254  -1.791  -1.823  0.00  0.00           H+0
HETATM   41  H   UNK     0      -9.986  -0.354  -1.065  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.665   0.918   1.315  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.887  -0.319   0.870  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.851   1.246   0.028  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.537  -2.202  -0.965  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.426  -1.730   0.744  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.390  -2.529   0.991  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.424   1.586  -1.303  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.087  -0.042  -2.588  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.829   1.902   0.850  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.462   1.814  -0.226  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.974  -0.376   1.908  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.044   1.092   2.030  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.807  -0.913   1.780  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.663  -2.341   0.045  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.326  -1.875  -0.167  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.027  -1.020  -1.174  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.234   1.229  -0.321  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.081   0.701   2.693  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.428   2.304   1.828  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.130   1.209   2.793  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.196   2.765   2.011  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.124   1.897  -1.463  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.961   2.818  -0.343  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.793   3.010  -0.269  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.070   1.960   2.315  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.902  -0.205   2.013  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.437   1.564   2.126  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.760   1.710  -0.330  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.442   1.729   1.711  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.924  -0.036   1.814  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.459   0.496   0.952  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.296   3.007  -0.263  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.093   2.237  -1.734  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.087   2.559  -0.292  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.983   0.425  -1.815  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.357  -1.861   1.168  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.161  -3.131  -0.125  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.475  -1.839  -0.206  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.370  -2.010  -1.564  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.714  -1.019  -2.989  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.392  -1.200  -2.540  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.953   0.547  -2.387  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.670  -2.513  -0.559  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.033  -1.892   0.987  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.767  -1.778   0.649  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.509  -1.464  -1.820  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.743   0.078  -1.730  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.739  -1.604  -1.133  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.541  -2.052   1.067  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.745  -0.995   1.681  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.892  -0.926   2.403  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5    7                                             
CONECT    4    3   42   43   44                                             
CONECT    5    3    6   45   46                                             
CONECT    6    5   47                                                       
CONECT    7    3    8    9   48                                             
CONECT    8    7   49                                                       
CONECT    9    7   10   50   51                                             
CONECT   10    9   11   52   53                                             
CONECT   11   10   12   13   54                                             
CONECT   12   11   55   56   57                                             
CONECT   13   11   14   37   58                                             
CONECT   14   13   15   59   60                                             
CONECT   15   14   16   61   62                                             
CONECT   16   15   17   18   37                                             
CONECT   17   16   63   64   65                                             
CONECT   18   16   19   34                                                  
CONECT   19   18   20   66                                                  
CONECT   20   19   21   67   68                                             
CONECT   21   20   22   32   69                                             
CONECT   22   21   23   24   25                                             
CONECT   23   22   70   71   72                                             
CONECT   24   22   73   74   75                                             
CONECT   25   22   26   30   76                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   77   78   79                                             
CONECT   29   27                                                            
CONECT   30   25   31   80   81                                             
CONECT   31   30   32   82   83                                             
CONECT   32   31   33   34   21                                             
CONECT   33   32   84   85   86                                             
CONECT   34   32   35   18                                                  
CONECT   35   34   36   87                                                  
CONECT   36   35   37   88   89                                             
CONECT   37   36   38   13   16                                             
CONECT   38   37   90   91   92                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  190    0
END

RDKit          3D

92 95  0  0  0  0  0  0  0  0999 V2000
   -9.2284   -0.6728   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0120   -0.0959   -1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912   -0.1925   -0.5417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2069    0.4707    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0642   -1.6141   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2610   -2.3371    0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547    0.6160   -0.7739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4036   -0.0118   -1.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097    1.0730    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025    0.3295    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738   -0.3854    0.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3310   -1.4310   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    0.5805    0.5281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8353    1.3640    1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.6707    1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    1.2089    0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0184    2.2430   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.7950    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.2657    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    0.8140    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    0.7845    0.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6899    0.8707   -0.1626 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3959    0.7266    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    2.2954   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2993   -0.1045   -1.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1813   -1.0105   -0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5189   -1.1263   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4223   -2.0670    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005   -0.3686   -1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888   -0.9355   -1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -0.4738   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176   -0.3707   -0.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7944   -1.6934    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -0.1489   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.7630   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -0.5808   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -0.0408    0.3932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3484   -1.0374    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7039   -0.4353   -2.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2538   -1.7909   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9855   -0.3535   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6646    0.9178    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8869   -0.3186    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8508    1.2462    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5367   -2.2019   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4263   -1.7304    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3899   -2.5288    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4239    1.5860   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874   -0.0422   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285    1.9019    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    1.8140   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9741   -0.3764    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    1.0918    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -0.9128    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -2.3415    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -1.8747   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -1.0202   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    1.2288   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    0.7008    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    2.3044    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    1.2090    2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    2.7646    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    1.8970   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    2.8183   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    3.0098   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    1.9601    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -0.2047    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    1.5641    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    1.7104   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416    1.7291    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243   -0.0361    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4590    0.4958    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960    3.0073   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    2.2372   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874    2.5591   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    0.4253   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569   -1.8610    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1606   -3.1309   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4750   -1.8388   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -2.0100   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -1.0189   -2.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -1.1998   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.5473   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -2.5131   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.8918    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.7780    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -1.4637   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    0.0780   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.6041   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -2.0523    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.9947    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -0.9255    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 37 13  1  0
 37 16  1  0
 34 18  1  0
 32 21  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  6
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  1
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  6
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  6
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  6
 28 77  1  0
 28 78  1  0
 28 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,5S,7R,11R,14R,15R)-14-[(2R)-5,7-Dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-5-yl acetic acid	Generator

Chemical Formula

C₃₃H₅₄O₅

Average Mass

530.7900 Da

Monoisotopic Mass

530.39712 Da

IUPAC Name

(2S,5S,7R,11R,14R,15R)-14-[(2R,5R,6S)-5,7-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-yl acetate

Traditional Name

(2S,5S,7R,11R,14R,15R)-14-[(2R,5R,6S)-5,7-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-yl acetate

CAS Registry Number

Not Available

SMILES

COC(C)(CO)C(O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)OC(C)=O

InChI Identifier

InChI=1S/C33H54O5/c1-21(10-13-27(36)33(8,20-34)37-9)23-14-18-32(7)25-11-12-26-29(3,4)28(38-22(2)35)16-17-30(26,5)24(25)15-19-31(23,32)6/h11,15,21,23,26-28,34,36H,10,12-14,16-20H2,1-9H3/t21-,23-,26+,27?,28+,30-,31-,32+,33?/m1/s1

InChI Key

XBPRUSXYIYANFN-IKXQAHDVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Haddowia longipes	NPAtlas	25577284

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	7.04	ALOGPS
logP	5.24	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	13.78	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	153.46 m³·mol⁻¹	ChemAxon
Polarizability	64.15 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA010503

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442317

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586002

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lanosta-7,9(11)-dien-3b-acetyloxy-24,26-dihydroxy-25-methoxy (NP0013670)

MOL for NP0013670 (Lanosta-7,9(11)-dien-3b-acetyloxy-24,26-dihydroxy-25-methoxy)

3D MOL for NP0013670 (Lanosta-7,9(11)-dien-3b-acetyloxy-24,26-dihydroxy-25-methoxy)

3D SDF for NP0013670 (Lanosta-7,9(11)-dien-3b-acetyloxy-24,26-dihydroxy-25-methoxy)

3D-SDF for NP0013670 (Lanosta-7,9(11)-dien-3b-acetyloxy-24,26-dihydroxy-25-methoxy)

PDB for NP0013670 (Lanosta-7,9(11)-dien-3b-acetyloxy-24,26-dihydroxy-25-methoxy)

3D PDB for NP0013670 (Lanosta-7,9(11)-dien-3b-acetyloxy-24,26-dihydroxy-25-methoxy)

SMILES for NP0013670 (Lanosta-7,9(11)-dien-3b-acetyloxy-24,26-dihydroxy-25-methoxy)

INCHI for NP0013670 (Lanosta-7,9(11)-dien-3b-acetyloxy-24,26-dihydroxy-25-methoxy)

Structure for NP0013670 (Lanosta-7,9(11)-dien-3b-acetyloxy-24,26-dihydroxy-25-methoxy)

3D Structure for NP0013670 (Lanosta-7,9(11)-dien-3b-acetyloxy-24,26-dihydroxy-25-methoxy)