NP-MRD: Showing NP-Card for Colossolactone VII (NP0007820)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 05:19:17 UTC

Updated at

2021-07-15 16:58:38 UTC

NP-MRD ID

NP0007820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Colossolactone VII

Provided By

NPAtlas

Description

Colossolactone VII is found in Ganoderma and Ganoderma colossum. Colossolactone VII was first documented in 2008 (PMID: 18547117). Based on a literature review very few articles have been published on Colossolactone VII.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012119533D          

 90 93  0  0  0  0            999 V2000
   -6.1274   -3.2606    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0582   -2.4257    1.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1127   -1.0738    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570   -0.7001    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -0.1088    1.9746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8065   -0.0251    1.3291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3509    0.1810   -0.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8007   -0.8952   -0.9900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1679   -1.0256   -1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280   -1.8994   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3125   -1.8816   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -2.6894   -2.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -0.1130    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    0.4098   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    0.8537   -2.1666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7684    1.5208   -2.0315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3407    1.5388   -0.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5037    2.4178   -0.6751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7112    1.8994   -1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    3.1111    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    3.5210   -1.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    0.5736   -0.4772 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5417    1.5717    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    0.9398   -1.6160 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6263    0.3124   -1.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3698   -0.5152    0.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2804   -1.6509    0.1405 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9384   -2.5339    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121   -1.2566    0.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4752   -0.4755   -0.5561 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9169    0.8799   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8156    1.3677    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    2.7572    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278    0.5106    2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087    0.9324    3.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -0.7443    1.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -0.8126   -0.1279 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5604   -1.7366   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.1633    1.1386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2778   -0.9827    1.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8189   -3.7749    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2230   -4.0702    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0680   -2.7041    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -0.3665    3.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    0.8939    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -1.0674    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    0.6214    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -0.8059   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -1.9176   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7170   -2.3293   -2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6350   -0.8130   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7760   -2.3310   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    0.0727   -2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    1.6300   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    1.0572   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    2.5858   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    2.1173   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222    1.3755   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    1.3914   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2936    2.8244   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    2.7845    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154    2.8439    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    4.2056    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    4.3218   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    1.2881    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    1.9310    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    2.4829    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    2.0315   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    0.5211   -2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583    1.1045   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -0.3557   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    0.1235    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -2.3303   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.9825    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -3.4018    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -1.9710    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -2.2467    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5150   -0.9929   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   -0.4088   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573    1.5087   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515    2.8566    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    3.5321    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3525    2.8536    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -1.4745   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -2.7992   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -1.7058   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.5803    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -2.2257    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -0.6353    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -1.9975    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  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  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  6  0  0  0
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 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  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 17  7  1  0  0  0  0
 37 22  1  0  0  0  0
 40 13  1  0  0  0  0
 36 29  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  1  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  1  0  0  0
 27 73  1  6  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  1  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
   -6.1274   -3.2606    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0582   -2.4257    1.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1127   -1.0738    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570   -0.7001    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -0.1088    1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -0.0251    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    0.1810   -0.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8007   -0.8952   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -1.0256   -1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280   -1.8994   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3125   -1.8816   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -2.6894   -2.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -0.1130    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    0.4098   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    0.8537   -2.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684    1.5208   -2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    1.5388   -0.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5037    2.4178   -0.6751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7112    1.8994   -1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    3.1111    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    3.5210   -1.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    0.5736   -0.4772 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5417    1.5717    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    0.9398   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.3124   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -0.5152    0.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2804   -1.6509    0.1405 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9384   -2.5339    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121   -1.2566    0.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4752   -0.4755   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9169    0.8799   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8156    1.3677    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    2.7572    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278    0.5106    2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087    0.9324    3.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -0.7443    1.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -0.8126   -0.1279 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5604   -1.7366   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.1633    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -0.9827    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189   -3.7749    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2230   -4.0702    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0680   -2.7041    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -0.3665    3.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    0.8939    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -1.0674    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    0.6214    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -0.8059   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -1.9176   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7170   -2.3293   -2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6350   -0.8130   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7760   -2.3310   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    0.0727   -2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    1.6300   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    1.0572   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    2.5858   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    2.1173   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222    1.3755   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    1.3914   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2936    2.8244   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    2.7845    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154    2.8439    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    4.2056    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    4.3218   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    1.2881    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    1.9310    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    2.4829    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    2.0315   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    0.5211   -2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583    1.1045   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -0.3557   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    0.1235    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -2.3303   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.9825    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -3.4018    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -1.9710    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -2.2467    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5150   -0.9929   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   -0.4088   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573    1.5087   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515    2.8566    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    3.5321    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3525    2.8536    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -1.4745   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -2.7992   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -1.7058   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.5803    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -2.2257    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -0.6353    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -1.9975    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  6
 14 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 26 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 17  7  1  0
 37 22  1  0
 40 13  1  0
 36 29  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  1
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  1
 27 73  1  6
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  1
 30 78  1  0
 30 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
M  END

  Mrv1652307012119533D          

 90 93  0  0  0  0            999 V2000
   -6.1274   -3.2606    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0582   -2.4257    1.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1127   -1.0738    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570   -0.7001    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -0.1088    1.9746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8065   -0.0251    1.3291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3509    0.1810   -0.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8007   -0.8952   -0.9900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1679   -1.0256   -1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280   -1.8994   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3125   -1.8816   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -2.6894   -2.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -0.1130    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    0.4098   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    0.8537   -2.1666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7684    1.5208   -2.0315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3407    1.5388   -0.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5037    2.4178   -0.6751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7112    1.8994   -1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    3.1111    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    3.5210   -1.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    0.5736   -0.4772 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5417    1.5717    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    0.9398   -1.6160 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6263    0.3124   -1.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3698   -0.5152    0.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2804   -1.6509    0.1405 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9384   -2.5339    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121   -1.2566    0.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4752   -0.4755   -0.5561 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9169    0.8799   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8156    1.3677    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    2.7572    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278    0.5106    2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087    0.9324    3.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -0.7443    1.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -0.8126   -0.1279 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5604   -1.7366   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.1633    1.1386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2778   -0.9827    1.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8189   -3.7749    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2230   -4.0702    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0680   -2.7041    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -0.3665    3.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    0.8939    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -1.0674    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    0.6214    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -0.8059   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -1.9176   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7170   -2.3293   -2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6350   -0.8130   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7760   -2.3310   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    0.0727   -2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    1.6300   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    1.0572   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    2.5858   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    2.1173   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222    1.3755   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    1.3914   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2936    2.8244   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    2.7845    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154    2.8439    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    4.2056    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    4.3218   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    1.2881    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    1.9310    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    2.4829    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    2.0315   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    0.5211   -2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583    1.1045   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -0.3557   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    0.1235    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -2.3303   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.9825    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -3.4018    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -1.9710    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -2.2467    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5150   -0.9929   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   -0.4088   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573    1.5087   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515    2.8566    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    3.5321    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3525    2.8536    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -1.4745   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -2.7992   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -1.7058   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.5803    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -2.2257    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -0.6353    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -1.9975    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  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  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  6  0  0  0
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 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  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 17  7  1  0  0  0  0
 37 22  1  0  0  0  0
 40 13  1  0  0  0  0
 36 29  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  1  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  1  0  0  0
 27 73  1  6  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  1  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])C2=C(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]2([H])OC(=O)C(=C([H])C2([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O7/c1-20-9-11-26(40-29(20)36)21(2)23-13-16-32(7)24-10-12-27(30(4,5)37)33(19-39-22(3)34,18-15-28(35)38-8)25(24)14-17-31(23,32)6/h9,21,23,26-27,37H,10-19H2,1-8H3/t21-,23+,26+,27-,31+,32-,33-/m0/s1

> <INCHI_KEY>
YIMPDIICGCPBOQ-SDKOZOBTSA-N

> <FORMULA>
C33H50O7

> <MOLECULAR_WEIGHT>
558.756

> <EXACT_MASS>
558.35565395

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
63.37647337016114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[(3R,3aR,6R,7R,9bR)-6-[(acetyloxy)methyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[a]naphthalen-6-yl]propanoate

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
4.919308885333333

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.036112255059319

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7830044996370544

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
153.89460000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(3R,3aR,6R,7R,9bR)-6-[(acetyloxy)methyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1H,2H,3H,4H,5H,7H,8H,9H-cyclopenta[a]naphthalen-6-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
   -6.1274   -3.2606    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0582   -2.4257    1.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1127   -1.0738    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570   -0.7001    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -0.1088    1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -0.0251    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    0.1810   -0.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8007   -0.8952   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -1.0256   -1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280   -1.8994   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3125   -1.8816   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -2.6894   -2.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -0.1130    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    0.4098   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    0.8537   -2.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684    1.5208   -2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    1.5388   -0.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5037    2.4178   -0.6751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7112    1.8994   -1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    3.1111    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    3.5210   -1.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    0.5736   -0.4772 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5417    1.5717    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    0.9398   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.3124   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -0.5152    0.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2804   -1.6509    0.1405 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9384   -2.5339    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121   -1.2566    0.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4752   -0.4755   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9169    0.8799   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8156    1.3677    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    2.7572    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278    0.5106    2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087    0.9324    3.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -0.7443    1.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -0.8126   -0.1279 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5604   -1.7366   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.1633    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -0.9827    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189   -3.7749    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2230   -4.0702    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0680   -2.7041    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -0.3665    3.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    0.8939    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -1.0674    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    0.6214    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -0.8059   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -1.9176   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7170   -2.3293   -2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6350   -0.8130   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7760   -2.3310   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    0.0727   -2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    1.6300   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    1.0572   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    2.5858   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    2.1173   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222    1.3755   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    1.3914   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2936    2.8244   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    2.7845    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154    2.8439    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    4.2056    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    4.3218   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    1.2881    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    1.9310    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    2.4829    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    2.0315   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    0.5211   -2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583    1.1045   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -0.3557   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    0.1235    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -2.3303   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.9825    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -3.4018    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -1.9710    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -2.2467    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5150   -0.9929   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   -0.4088   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573    1.5087   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515    2.8566    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    3.5321    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3525    2.8536    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -1.4745   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -2.7992   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -1.7058   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.5803    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -2.2257    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -0.6353    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -1.9975    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  6
 14 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 26 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 17  7  1  0
 37 22  1  0
 40 13  1  0
 36 29  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  1
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  1
 27 73  1  6
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  1
 30 78  1  0
 30 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.127  -3.261   1.584  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.058  -2.426   1.949  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.113  -1.074   1.655  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.157  -0.700   1.066  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.083  -0.109   1.975  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.807  -0.025   1.329  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.351   0.181  -0.006  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.801  -0.895  -0.990  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.168  -1.026  -1.139  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.828  -1.899  -1.950  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.313  -1.882  -1.973  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.148  -2.689  -2.652  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.836  -0.113   0.067  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.028   0.410  -0.825  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.466   0.854  -2.167  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.768   1.521  -2.031  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.341   1.539  -0.609  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.504   2.418  -0.675  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.711   1.899  -1.422  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.950   3.111   0.574  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.106   3.521  -1.509  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.399   0.574  -0.477  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.542   1.572   0.645  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.265   0.940  -1.616  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.626   0.312  -1.214  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.370  -0.515   0.008  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.280  -1.651   0.141  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.938  -2.534   1.362  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.712  -1.257   0.405  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.475  -0.476  -0.556  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.917   0.880  -0.136  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.816   1.368   1.080  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.293   2.757   1.408  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.228   0.511   2.090  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.109   0.932   3.269  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.808  -0.744   1.759  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.901  -0.813  -0.128  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.560  -1.737  -1.249  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.193  -1.163   1.139  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.278  -0.983   1.122  0.00  0.00           C+0
HETATM   41  H   UNK     0      -5.819  -3.775   0.625  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.223  -4.070   2.324  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.068  -2.704   1.398  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.841  -0.367   3.079  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.559   0.894   2.202  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.339  -1.067   1.569  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.164   0.621   2.021  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.351  -0.806  -1.983  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.445  -1.918  -0.642  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.717  -2.329  -2.905  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.635  -0.813  -1.998  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.776  -2.331  -1.077  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.383   0.073  -2.954  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.274   1.630  -2.545  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.476   1.057  -2.752  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.696   2.586  -2.375  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.571   2.117  -0.007  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.422   1.375  -0.750  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.485   1.391  -2.358  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.294   2.824  -1.720  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.008   2.785   0.806  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.315   2.844   1.460  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.994   4.206   0.533  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.606   4.322  -1.321  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.023   1.288   1.574  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.565   1.931   0.780  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.969   2.483   0.285  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.413   2.031  -1.658  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.957   0.521  -2.598  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.358   1.105  -1.118  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.936  -0.356  -2.071  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.444   0.124   0.939  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.246  -2.330  -0.734  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.928  -2.982   1.677  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.356  -3.402   1.038  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.600  -1.971   2.218  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.319  -2.247   0.545  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.515  -0.993  -0.772  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.078  -0.409  -1.577  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.357   1.509  -0.904  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.252   2.857   2.510  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.682   3.532   0.931  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.352   2.854   1.077  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.018  -1.474  -2.202  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.775  -2.799  -0.947  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.456  -1.706  -1.395  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.699  -0.580   1.953  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.391  -2.226   1.371  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.521  -0.635   2.168  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.749  -1.998   0.935  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   44   45                                             
CONECT    6    5    7   46   47                                             
CONECT    7    6    8   13   17                                             
CONECT    8    7    9   48   49                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   50   51   52                                             
CONECT   12   10                                                            
CONECT   13    7   14   40                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   53   54                                             
CONECT   16   15   17   55   56                                             
CONECT   17   16   18    7   57                                             
CONECT   18   17   19   20   21                                             
CONECT   19   18   58   59   60                                             
CONECT   20   18   61   62   63                                             
CONECT   21   18   64                                                       
CONECT   22   14   23   24   37                                             
CONECT   23   22   65   66   67                                             
CONECT   24   22   25   68   69                                             
CONECT   25   24   26   70   71                                             
CONECT   26   25   27   37   72                                             
CONECT   27   26   28   29   73                                             
CONECT   28   27   74   75   76                                             
CONECT   29   27   30   36   77                                             
CONECT   30   29   31   78   79                                             
CONECT   31   30   32   80                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   81   82   83                                             
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   26   38   39   22                                             
CONECT   38   37   84   85   86                                             
CONECT   39   37   40   87   88                                             
CONECT   40   39   13   89   90                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  186    0
END

RDKit          3D

90 93  0  0  0  0  0  0  0  0999 V2000
   -6.1274   -3.2606    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0582   -2.4257    1.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1127   -1.0738    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570   -0.7001    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -0.1088    1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -0.0251    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    0.1810   -0.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8007   -0.8952   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -1.0256   -1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280   -1.8994   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3125   -1.8816   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -2.6894   -2.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -0.1130    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    0.4098   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    0.8537   -2.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684    1.5208   -2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    1.5388   -0.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5037    2.4178   -0.6751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7112    1.8994   -1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    3.1111    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    3.5210   -1.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    0.5736   -0.4772 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5417    1.5717    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    0.9398   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.3124   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -0.5152    0.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2804   -1.6509    0.1405 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9384   -2.5339    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121   -1.2566    0.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4752   -0.4755   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9169    0.8799   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8156    1.3677    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    2.7572    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278    0.5106    2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087    0.9324    3.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -0.7443    1.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -0.8126   -0.1279 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5604   -1.7366   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.1633    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -0.9827    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189   -3.7749    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2230   -4.0702    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0680   -2.7041    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -0.3665    3.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    0.8939    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -1.0674    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    0.6214    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -0.8059   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -1.9176   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7170   -2.3293   -2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6350   -0.8130   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7760   -2.3310   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    0.0727   -2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    1.6300   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    1.0572   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    2.5858   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    2.1173   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222    1.3755   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    1.3914   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2936    2.8244   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    2.7845    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154    2.8439    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    4.2056    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    4.3218   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    1.2881    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    1.9310    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    2.4829    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    2.0315   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    0.5211   -2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583    1.1045   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -0.3557   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    0.1235    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -2.3303   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.9825    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -3.4018    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -1.9710    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -2.2467    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5150   -0.9929   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   -0.4088   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573    1.5087   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515    2.8566    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    3.5321    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3525    2.8536    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -1.4745   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -2.7992   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -1.7058   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.5803    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -2.2257    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -0.6353    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -1.9975    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  6
 14 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 26 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 17  7  1  0
 37 22  1  0
 40 13  1  0
 36 29  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  1
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  1
 27 73  1  6
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  1
 30 78  1  0
 30 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 3-[(3R,3ar,6R,7R,9BR)-6-[(acetyloxy)methyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-1H,2H,3H,3ah,4H,5H,6H,7H,8H,9H,9BH-cyclopenta[a]naphthalen-6-yl]propanoic acid	Generator

Chemical Formula

C₃₃H₅₀O₇

Average Mass

558.7560 Da

Monoisotopic Mass

558.35565 Da

IUPAC Name

methyl 3-[(3R,3aR,6R,7R,9bR)-6-[(acetyloxy)methyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[a]naphthalen-6-yl]propanoate

Traditional Name

methyl 3-[(3R,3aR,6R,7R,9bR)-6-[(acetyloxy)methyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1H,2H,3H,4H,5H,7H,8H,9H-cyclopenta[a]naphthalen-6-yl]propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CC[C@@]1(COC(C)=O)[C@@H](CCC2=C1CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)C1CC=C(C)C(=O)O1)C(C)(C)O

InChI Identifier

InChI=1S/C33H50O7/c1-20-9-11-26(40-29(20)36)21(2)23-13-16-32(7)24-10-12-27(30(4,5)37)33(19-39-22(3)34,18-15-28(35)38-8)25(24)14-17-31(23,32)6/h9,21,23,26-27,37H,10-19H2,1-8H3/t21-,23+,26?,27-,31+,32-,33-/m0/s1

InChI Key

YIMPDIICGCPBOQ-SDKOZOBTSA-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
Ganoderma	NPAtlas	18547117
Ganoderma colossum	Fungi	KNApSAcK

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	5.85	ALOGPS
logP	4.92	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	15.04	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	153.89 m³·mol⁻¹	ChemAxon
Polarizability	63.38 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

NPA012787

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038826

Chemspider ID

78437792

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586647

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

El Dine RS, El Halawany AM, Ma CM, Hattori M: Anti-HIV-1 protease activity of lanostane triterpenes from the vietnamese mushroom Ganoderma colossum. J Nat Prod. 2008 Jun;71(6):1022-6. doi: 10.1021/np8001139. Epub 2008 Jun 12. [PubMed:18547117 ]

Showing NP-Card for Colossolactone VII (NP0007820)

MOL for NP0007820 (Colossolactone VII)

3D MOL for NP0007820 (Colossolactone VII)

3D SDF for NP0007820 (Colossolactone VII)

3D-SDF for NP0007820 (Colossolactone VII)

PDB for NP0007820 (Colossolactone VII)

3D PDB for NP0007820 (Colossolactone VII)

SMILES for NP0007820 (Colossolactone VII)

INCHI for NP0007820 (Colossolactone VII)

Structure for NP0007820 (Colossolactone VII)

3D Structure for NP0007820 (Colossolactone VII)