NP-MRD: Showing NP-Card for Penicisteroid F (NP0019399)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 04:55:22 UTC

Updated at

2026-02-10 20:01:50 UTC

NP-MRD ID

NP0019399

Natural Product DOI

https://doi.org/10.57994/6222

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penicisteroid F

Provided By

NPAtlas

Description

Penicisteroid F is found in Penicillium and Penicillium granulatum. Penicisteroid F was first documented in 2019 (PMID: 30893778). Based on a literature review very few articles have been published on Penicisteroid f.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107483D          

 87 90  0  0  0  0            999 V2000
   -2.5588    6.0014    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    4.9644    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    5.2225   -0.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    3.6666    0.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    2.7100    0.3311 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4135    2.3146    1.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8589    1.1338    0.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0392    0.3826    0.9440 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2864   -0.6185   -0.1897 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1130   -1.4754   -0.4954 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8575   -2.5264    0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -0.6888   -0.6869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4374    0.3107    0.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7190   -0.3602    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    1.3860   -0.0086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8125    1.2478    0.2922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2780    1.4108    1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    0.0551   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334   -0.7215    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420   -1.9500   -0.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4044   -2.0684   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374   -1.7631   -0.2540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0665   -2.9445   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718   -0.5370   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -1.2873   -0.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9051   -2.0954    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -2.1599   -1.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1453   -2.7743   -1.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1026   -1.6518   -1.6051 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4159   -2.0701   -1.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -0.6627   -0.4872 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6425   -0.1727   -0.2449 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2499    0.5661   -1.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    0.7432    0.9224 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8901    0.1960    2.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    1.3668    0.9839 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0780    2.1698    2.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    5.6386    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    6.7017    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197    6.6289    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    3.1817   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    2.1732    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    3.1579    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    1.4515   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -0.1064    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    0.0694   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -1.9195   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -2.7778    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -1.3913   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -0.1080   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -1.0051    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -1.0476    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    0.3463    2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    1.3476   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    2.1188   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    0.5617    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    2.3299    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    1.5376    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -0.2137   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -0.4737    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748   -2.8499    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -2.9356   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058   -2.2007   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690   -1.1872   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7093   -1.6407    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967   -3.8826   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0412   -3.0959   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619   -2.7540   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8518   -0.3706   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6492   -0.6432   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    0.3878   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -3.2121    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.7757    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083   -1.9837    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -1.5133   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -3.0101   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -3.4784   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780   -3.2324   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294   -1.1021   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255   -1.9008   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171    0.2376   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610   -1.0063    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    1.3728   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    1.5872    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154    0.9030    2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.0345    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    1.7303    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 15  5  1  0  0  0  0
 32 25  1  0  0  0  0
 13  7  1  0  0  0  0
 36  8  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  5 41  1  6  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  6  0  0  0
  8 45  1  1  0  0  0
  9 46  1  6  0  0  0
 10 47  1  6  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  6  0  0  0
 16 55  1  6  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  1  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  1  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 79  1  6  0  0  0
 30 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 33 83  1  0  0  0  0
 34 84  1  6  0  0  0
 35 85  1  0  0  0  0
 36 86  1  6  0  0  0
 37 87  1  0  0  0  0
M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
   -2.5588    6.0014    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    4.9644    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    5.2225   -0.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    3.6666    0.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    2.7100    0.3311 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4135    2.3146    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    1.1338    0.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0392    0.3826    0.9440 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2864   -0.6185   -0.1897 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1130   -1.4754   -0.4954 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8575   -2.5264    0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -0.6888   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.3107    0.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7190   -0.3602    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    1.3860   -0.0086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8125    1.2478    0.2922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2780    1.4108    1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    0.0551   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334   -0.7215    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420   -1.9500   -0.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4044   -2.0684   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374   -1.7631   -0.2540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0665   -2.9445   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718   -0.5370   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -1.2873   -0.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9051   -2.0954    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -2.1599   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453   -2.7743   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026   -1.6518   -1.6051 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4159   -2.0701   -1.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -0.6627   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -0.1727   -0.2449 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2499    0.5661   -1.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    0.7432    0.9224 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8901    0.1960    2.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    1.3668    0.9839 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0780    2.1698    2.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    5.6386    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    6.7017    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197    6.6289    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    3.1817   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    2.1732    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    3.1579    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    1.4515   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -0.1064    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    0.0694   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -1.9195   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -2.7778    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -1.3913   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -0.1080   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -1.0051    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -1.0476    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    0.3463    2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    1.3476   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    2.1188   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    0.5617    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    2.3299    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    1.5376    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -0.2137   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -0.4737    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748   -2.8499    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -2.9356   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058   -2.2007   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690   -1.1872   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7093   -1.6407    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967   -3.8826   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0412   -3.0959   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619   -2.7540   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8518   -0.3706   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6492   -0.6432   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    0.3878   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -3.2121    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.7757    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083   -1.9837    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -1.5133   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -3.0101   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -3.4784   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780   -3.2324   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294   -1.1021   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255   -1.9008   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171    0.2376   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610   -1.0063    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    1.3728   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    1.5872    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154    0.9030    2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.0345    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    1.7303    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
  9 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15  5  1  0
 32 25  1  0
 13  7  1  0
 36  8  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  1
  9 46  1  6
 10 47  1  6
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  6
 16 55  1  6
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  1
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  1
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  6
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 34 84  1  6
 35 85  1  0
 36 86  1  6
 37 87  1  0
M  END


  Mrv1652307042107483D          

 87 90  0  0  0  0            999 V2000
   -2.5588    6.0014    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    4.9644    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    5.2225   -0.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    3.6666    0.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    2.7100    0.3311 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4135    2.3146    1.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8589    1.1338    0.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0392    0.3826    0.9440 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2864   -0.6185   -0.1897 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1130   -1.4754   -0.4954 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8575   -2.5264    0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -0.6888   -0.6869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4374    0.3107    0.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7190   -0.3602    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    1.3860   -0.0086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8125    1.2478    0.2922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2780    1.4108    1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    0.0551   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334   -0.7215    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420   -1.9500   -0.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4044   -2.0684   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374   -1.7631   -0.2540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0665   -2.9445   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718   -0.5370   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -1.2873   -0.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9051   -2.0954    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -2.1599   -1.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1453   -2.7743   -1.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1026   -1.6518   -1.6051 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4159   -2.0701   -1.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -0.6627   -0.4872 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6425   -0.1727   -0.2449 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2499    0.5661   -1.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    0.7432    0.9224 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8901    0.1960    2.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    1.3668    0.9839 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0780    2.1698    2.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    5.6386    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    6.7017    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197    6.6289    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    3.1817   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    2.1732    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    3.1579    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    1.4515   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -0.1064    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    0.0694   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -1.9195   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -2.7778    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -1.3913   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -0.1080   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -1.0051    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -1.0476    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    0.3463    2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    1.3476   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    2.1188   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    0.5617    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    2.3299    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    1.5376    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -0.2137   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -0.4737    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748   -2.8499    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -2.9356   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058   -2.2007   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690   -1.1872   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7093   -1.6407    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967   -3.8826   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0412   -3.0959   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619   -2.7540   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8518   -0.3706   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6492   -0.6432   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    0.3878   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -3.2121    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.7757    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083   -1.9837    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -1.5133   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -3.0101   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -3.4784   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780   -3.2324   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294   -1.1021   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255   -1.9008   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171    0.2376   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610   -1.0063    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    1.3728   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    1.5872    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154    0.9030    2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.0345    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    1.7303    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 15  5  1  0  0  0  0
 32 25  1  0  0  0  0
 13  7  1  0  0  0  0
 36  8  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  5 41  1  6  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  6  0  0  0
  8 45  1  1  0  0  0
  9 46  1  6  0  0  0
 10 47  1  6  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  6  0  0  0
 16 55  1  6  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  1  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  1  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 79  1  6  0  0  0
 30 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 33 83  1  0  0  0  0
 34 84  1  6  0  0  0
 35 85  1  0  0  0  0
 36 86  1  6  0  0  0
 37 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019399

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]4([H])[C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]3([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2(O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O7/c1-15(2)16(3)8-9-17(4)24-22(37-18(5)31)12-20-23-25(21(33)14-28(20,24)6)29(7)11-10-19(32)13-30(29,36)27(35)26(23)34/h8-9,15-17,19-27,32-36H,10-14H2,1-7H3/b9-8+/t16-,17+,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29+,30-/m0/s1

> <INCHI_KEY>
HFUCIIVEICGGNB-SUDBBCPOSA-N

> <FORMULA>
C30H50O7

> <MOLECULAR_WEIGHT>
522.723

> <EXACT_MASS>
522.35565395

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
59.89589918545804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,8R,9R,10S,11S,13S,14R,15S,17S)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,8,9,17-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.9632145130000016

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.943359154139426

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.808780807708786

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7280862794604346

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
141.8987

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,8R,9R,10S,11S,13S,14R,15S,17S)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,8,9,17-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
   -2.5588    6.0014    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    4.9644    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    5.2225   -0.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    3.6666    0.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    2.7100    0.3311 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4135    2.3146    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    1.1338    0.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0392    0.3826    0.9440 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2864   -0.6185   -0.1897 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1130   -1.4754   -0.4954 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8575   -2.5264    0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -0.6888   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.3107    0.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7190   -0.3602    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    1.3860   -0.0086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8125    1.2478    0.2922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2780    1.4108    1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    0.0551   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334   -0.7215    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420   -1.9500   -0.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4044   -2.0684   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374   -1.7631   -0.2540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0665   -2.9445   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718   -0.5370   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -1.2873   -0.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9051   -2.0954    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -2.1599   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453   -2.7743   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026   -1.6518   -1.6051 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4159   -2.0701   -1.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -0.6627   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -0.1727   -0.2449 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2499    0.5661   -1.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    0.7432    0.9224 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8901    0.1960    2.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    1.3668    0.9839 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0780    2.1698    2.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    5.6386    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    6.7017    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197    6.6289    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    3.1817   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    2.1732    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    3.1579    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    1.4515   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -0.1064    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    0.0694   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -1.9195   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -2.7778    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -1.3913   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -0.1080   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -1.0051    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -1.0476    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    0.3463    2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    1.3476   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    2.1188   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    0.5617    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    2.3299    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    1.5376    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -0.2137   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -0.4737    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748   -2.8499    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -2.9356   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058   -2.2007   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690   -1.1872   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7093   -1.6407    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967   -3.8826   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0412   -3.0959   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619   -2.7540   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8518   -0.3706   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6492   -0.6432   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    0.3878   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -3.2121    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.7757    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083   -1.9837    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -1.5133   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -3.0101   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -3.4784   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780   -3.2324   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294   -1.1021   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255   -1.9008   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171    0.2376   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610   -1.0063    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    1.3728   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    1.5872    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154    0.9030    2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.0345    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    1.7303    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
  9 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15  5  1  0
 32 25  1  0
 13  7  1  0
 36  8  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  1
  9 46  1  6
 10 47  1  6
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  6
 16 55  1  6
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  1
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  1
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  6
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 34 84  1  6
 35 85  1  0
 36 86  1  6
 37 87  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      -2.559   6.001   0.944  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.690   4.964   0.379  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.962   5.223  -0.636  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.585   3.667   0.876  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.764   2.710   0.331  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.414   2.315   1.246  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.859   1.134   0.499  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.039   0.383   0.944  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.286  -0.619  -0.190  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.113  -1.475  -0.495  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.858  -2.526   0.317  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.144  -0.689  -0.687  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.437   0.311   0.415  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.719  -0.360   1.706  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.370   1.386  -0.009  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.813   1.248   0.292  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.278   1.411   1.682  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.397   0.055  -0.324  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.233  -0.722   0.344  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.842  -1.950  -0.274  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.404  -2.068  -1.718  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.337  -1.763  -0.254  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.066  -2.945  -0.854  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.772  -0.537  -1.013  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.600  -1.287  -0.121  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.905  -2.095   1.077  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.740  -2.160  -1.352  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.145  -2.774  -1.367  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.103  -1.652  -1.605  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.416  -2.070  -1.762  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.020  -0.663  -0.487  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.643  -0.173  -0.245  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.250   0.566  -1.385  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.539   0.743   0.922  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.890   0.196   2.132  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.193   1.367   0.984  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.078   2.170   2.105  0.00  0.00           O+0
HETATM   38  H   UNK     0      -3.450   5.639   1.455  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.948   6.702   1.556  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.920   6.629   0.077  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.231   3.182  -0.550  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.105   2.173   2.275  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.147   3.158   1.234  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.041   1.452  -0.571  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.988  -0.106   1.915  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.370   0.069  -1.095  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.331  -1.920  -1.519  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.472  -2.778   1.005  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.986  -1.391  -0.748  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.146  -0.108  -1.654  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.167  -1.005   1.943  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.554  -1.048   1.587  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.758   0.346   2.537  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.330   1.348  -1.152  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.284   2.119  -0.287  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.114   0.562   2.371  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.935   2.330   2.199  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.405   1.538   1.671  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.154  -0.214  -1.340  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.497  -0.474   1.363  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.575  -2.850   0.294  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.940  -2.936  -2.165  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.306  -2.201  -1.771  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.669  -1.187  -2.308  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.709  -1.641   0.791  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.497  -3.883  -0.755  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.041  -3.096  -0.310  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.362  -2.754  -1.919  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.852  -0.371  -0.822  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.649  -0.643  -2.109  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.260   0.388  -0.622  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.818  -3.212   0.913  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.401  -1.776   2.011  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.008  -1.984   1.309  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.668  -1.513  -2.250  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.045  -3.010  -1.354  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.229  -3.478  -2.214  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.378  -3.232  -0.401  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.829  -1.102  -2.546  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.926  -1.901  -0.909  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.617   0.238  -0.826  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.561  -1.006   0.427  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.830   1.373  -1.408  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.268   1.587   0.736  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.915   0.903   2.806  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.079   2.034   0.085  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.658   1.730   2.872  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8   13   44                                             
CONECT    8    7    9   36   45                                             
CONECT    9    8   10   25   46                                             
CONECT   10    9   11   12   47                                             
CONECT   11   10   48                                                       
CONECT   12   10   13   49   50                                             
CONECT   13   12   14   15    7                                             
CONECT   14   13   51   52   53                                             
CONECT   15   13   16    5   54                                             
CONECT   16   15   17   18   55                                             
CONECT   17   16   56   57   58                                             
CONECT   18   16   19   59                                                  
CONECT   19   18   20   60                                                  
CONECT   20   19   21   22   61                                             
CONECT   21   20   62   63   64                                             
CONECT   22   20   23   24   65                                             
CONECT   23   22   66   67   68                                             
CONECT   24   22   69   70   71                                             
CONECT   25    9   26   27   32                                             
CONECT   26   25   72   73   74                                             
CONECT   27   25   28   75   76                                             
CONECT   28   27   29   77   78                                             
CONECT   29   28   30   31   79                                             
CONECT   30   29   80                                                       
CONECT   31   29   32   81   82                                             
CONECT   32   31   33   34   25                                             
CONECT   33   32   83                                                       
CONECT   34   32   35   36   84                                             
CONECT   35   34   85                                                       
CONECT   36   34   37    8   86                                             
CONECT   37   36   87                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
   -2.5588    6.0014    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    4.9644    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    5.2225   -0.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    3.6666    0.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    2.7100    0.3311 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4135    2.3146    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    1.1338    0.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0392    0.3826    0.9440 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2864   -0.6185   -0.1897 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1130   -1.4754   -0.4954 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8575   -2.5264    0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -0.6888   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.3107    0.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7190   -0.3602    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    1.3860   -0.0086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8125    1.2478    0.2922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2780    1.4108    1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    0.0551   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334   -0.7215    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420   -1.9500   -0.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4044   -2.0684   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374   -1.7631   -0.2540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0665   -2.9445   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718   -0.5370   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -1.2873   -0.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9051   -2.0954    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -2.1599   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453   -2.7743   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026   -1.6518   -1.6051 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4159   -2.0701   -1.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -0.6627   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -0.1727   -0.2449 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2499    0.5661   -1.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    0.7432    0.9224 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8901    0.1960    2.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    1.3668    0.9839 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0780    2.1698    2.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    5.6386    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    6.7017    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197    6.6289    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    3.1817   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    2.1732    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    3.1579    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    1.4515   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -0.1064    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    0.0694   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -1.9195   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -2.7778    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -1.3913   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -0.1080   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -1.0051    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -1.0476    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    0.3463    2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    1.3476   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    2.1188   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    0.5617    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    2.3299    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    1.5376    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -0.2137   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -0.4737    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748   -2.8499    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -2.9356   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058   -2.2007   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690   -1.1872   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7093   -1.6407    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967   -3.8826   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0412   -3.0959   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619   -2.7540   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8518   -0.3706   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6492   -0.6432   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    0.3878   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -3.2121    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.7757    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083   -1.9837    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -1.5133   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -3.0101   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -3.4784   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780   -3.2324   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294   -1.1021   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255   -1.9008   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171    0.2376   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610   -1.0063    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    1.3728   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    1.5872    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154    0.9030    2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.0345    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    1.7303    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
  9 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15  5  1  0
 32 25  1  0
 13  7  1  0
 36  8  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  1
  9 46  1  6
 10 47  1  6
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  6
 16 55  1  6
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  1
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  1
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  6
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 34 84  1  6
 35 85  1  0
 36 86  1  6
 37 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₇

Average Mass

522.7230 Da

Monoisotopic Mass

522.35565 Da

IUPAC Name

(1S,2R,5S,7R,8R,9R,10S,11S,13S,14R,15S,17S)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,8,9,17-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

Traditional Name

(1S,2R,5S,7R,8R,9R,10S,11S,13S,14R,15S,17S)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,8,9,17-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)OC(C)=O

InChI Identifier

InChI=1S/C30H50O7/c1-15(2)16(3)8-9-17(4)24-22(37-18(5)31)12-20-23-25(21(33)14-28(20,24)6)29(7)11-10-19(32)13-30(29,36)27(35)26(23)34/h8-9,15-17,19-27,32-36H,10-14H2,1-7H3/b9-8+/t16-,17+,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29+,30-/m0/s1

InChI Key

HFUCIIVEICGGNB-SUDBBCPOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.0, Methanol-d4, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-10	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Penicillium	NPAtlas	30893778
Penicillium granulatum	LOTUS Database	35616633
Penicillium granulatum MCCC 3A00475		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.05	ALOGPS
logP	1.96	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.81	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.9 m³·mol⁻¹	ChemAxon
Polarizability	59.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA026468

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

73930371

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682902

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xie CL, Zhang D, Xia JM, Hu CC, Lin T, Lin YK, Wang GH, Tian WJ, Li ZP, Zhang XK, Yang XW, Chen HF: Steroids from the Deep-Sea-Derived Fungus Penicillium granulatum MCCC 3A00475 Induced Apoptosis via Retinoid X Receptor (RXR)-alpha Pathway. Mar Drugs. 2019 Mar 19;17(3). pii: md17030178. doi: 10.3390/md17030178. [PubMed:30893778 ]
DOI: 10.3390/md17030178
PMID: 30893778

Showing NP-Card for Penicisteroid F (NP0019399)

MOL for NP0019399 (Penicisteroid F)

3D MOL for NP0019399 (Penicisteroid F)

3D SDF for NP0019399 (Penicisteroid F)

3D-SDF for NP0019399 (Penicisteroid F)

PDB for NP0019399 (Penicisteroid F)

3D PDB for NP0019399 (Penicisteroid F)

SMILES for NP0019399 (Penicisteroid F)

INCHI for NP0019399 (Penicisteroid F)

Structure for NP0019399 (Penicisteroid F)

3D Structure for NP0019399 (Penicisteroid F)