NP-MRD: Showing NP-Card for hyousterone C (NP0033372)

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Record Information

Version

2.0

Created at

2021-06-19 23:56:17 UTC

Updated at

2021-06-30 00:03:06 UTC

NP-MRD ID

NP0033372

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hyousterone C

Provided By

JEOL Database JEOL Logo

Description

Hyousterone C belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. hyousterone C is found in Synoicum adareanum. hyousterone C was first documented in 2007 (Miyata, Y., et al.). Based on a literature review very few articles have been published on hyousterone C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306202101563D          

 75 78  0  0  0  0            999 V2000
    0.1501   -4.0146   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -2.9003   -1.7352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2810   -3.4814   -2.2984 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2674   -4.0033   -1.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5180   -4.5948   -1.9121 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5584   -5.1872   -0.9381 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7260   -5.7749   -1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -4.1572    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -6.2701   -0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -1.6693   -0.8120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9995   -0.5533   -1.5186 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4843    0.7991   -0.9989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6104    0.4338    0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5150    0.1619    1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    1.4184    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    2.7105    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    3.7331    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237    4.8929    0.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5872    3.6988    4.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7792    4.2683    5.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1719    1.4569    3.6367 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2596    0.8588    1.9149 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3764   -6.5547   -2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -5.0063   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529   -6.2551   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176   -3.2873   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -3.8139    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1182    0.9258    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8768    1.4030    4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390    1.7095    3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2686    2.6462    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    0.8945    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 37  1  6  0  0  0
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  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  8 47  1  0  0  0  0
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  9 50  1  0  0  0  0
 29 68  1  0  0  0  0
M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    0.1501   -4.0146   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -2.9003   -1.7352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2810   -3.4814   -2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4034    2.7105    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0
 31 30  1  0
 23 24  1  0
 32 13  1  0
 13 14  1  1
 23 21  1  0
  2  1  1  0
 23 25  1  0
  6  8  1  0
 21 20  1  0
  6  9  1  1
 26 28  1  0
 28 29  1  1
 23 61  1  1
 21 59  1  6
 20 58  1  0
 25 63  1  0
 25 64  1  0
 16 57  1  0
 31 71  1  0
 31 72  1  0
 30 69  1  0
 30 70  1  0
 12 54  1  0
 12 55  1  0
 11 52  1  0
 11 53  1  0
 10 51  1  1
 27 65  1  0
 27 66  1  0
 27 67  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
  2 37  1  6
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
 22 60  1  0
 24 62  1  0
 14 56  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 29 68  1  0
M  END

  Mrv1652306202101563D          

 75 78  0  0  0  0            999 V2000
    0.1501   -4.0146   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -2.9003   -1.7352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2810   -3.4814   -2.2984 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2674   -4.0033   -1.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5180   -4.5948   -1.9121 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5584   -5.1872   -0.9381 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7260   -5.7749   -1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -4.1572    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -6.2701   -0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -1.6693   -0.8120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9995   -0.5533   -1.5186 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4843    0.7991   -0.9989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6104    0.4338    0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5150    0.1619    1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    1.4184    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    2.7105    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    3.7331    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237    4.8929    0.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184    3.2549    2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    4.0932    3.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    3.6988    4.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7792    4.2683    5.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    2.1707    4.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3683    1.6817    5.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    1.4569    3.6367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4605    1.8340    2.2887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5678    1.8116    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.8588    1.9149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4025    0.7626    3.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -0.5884    1.6191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7240   -1.5326    0.9830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0613   -0.8945   -0.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1180   -0.6720   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -4.9387   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -3.7434   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -4.2367   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -2.5761   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -2.7243   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -4.2998   -2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628   -3.1840   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -4.7678   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941   -3.8201   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873   -5.3883   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764   -6.5547   -2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -5.0063   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529   -6.2551   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176   -3.2873   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -3.8139    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636   -4.6004    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -5.9028    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -2.0125    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -0.5836   -2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -0.6724   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    1.4510   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079    1.2965   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.9258    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    3.1163   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    5.1039    3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    4.1348    4.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    3.5472    5.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192    1.9576    5.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    1.4030    4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390    1.7095    3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328    0.3751    3.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624    1.8869    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2686    2.6462    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    0.8945    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    0.2869    2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -0.5729    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -1.0650    2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -2.4635    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -1.8056    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673   -1.5957   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    0.0853   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -0.3456   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 17  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 32  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 16 15  2  0  0  0  0
 26 27  1  6  0  0  0
 28 15  1  0  0  0  0
 32 33  1  6  0  0  0
 20 19  2  0  0  0  0
 10  2  1  0  0  0  0
 26 25  1  0  0  0  0
  2  3  1  0  0  0  0
 26 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 28 30  1  0  0  0  0
  5  6  1  0  0  0  0
 15 13  1  0  0  0  0
  6  7  1  0  0  0  0
 32 31  1  0  0  0  0
 21 22  1  0  0  0  0
 31 30  1  0  0  0  0
 23 24  1  0  0  0  0
 32 13  1  0  0  0  0
 13 14  1  1  0  0  0
 23 21  1  0  0  0  0
  2  1  1  0  0  0  0
 23 25  1  0  0  0  0
  6  8  1  0  0  0  0
 21 20  1  0  0  0  0
  6  9  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 23 61  1  1  0  0  0
 21 59  1  6  0  0  0
 20 58  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 16 57  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 10 51  1  1  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
  2 37  1  6  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
 22 60  1  0  0  0  0
 24 62  1  0  0  0  0
 14 56  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
 29 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033372

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])=C2C(=O)C([H])=C3[C@]4(O[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(O[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O6/c1-16(7-6-9-23(2,3)31)17-8-10-26(32)22-14-19(28)18-13-20(29)21(30)15-25(18,5)27(22,33)12-11-24(17,26)4/h13-14,16-17,20-21,29-33H,6-12,15H2,1-5H3/t16-,17-,20+,21-,24-,25+,26-,27-/m1/s1

> <INCHI_KEY>
FTLSNJYQNPACDY-IXPAMECOSA-N

> <FORMULA>
C27H42O6

> <MOLECULAR_WEIGHT>
462.627

> <EXACT_MASS>
462.298139072

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.31833753202529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,5S,11S,14R,15R)-1,4,5,11-tetrahydroxy-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,9-dien-8-one

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.002875892333333

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.667268519972758

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.167477613527574

> <JCHEM_PKA_STRONGEST_BASIC>
-1.25444184669522

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
127.92819999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,5S,11S,14R,15R)-1,4,5,11-tetrahydroxy-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,9-dien-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    0.1501   -4.0146   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -2.9003   -1.7352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2810   -3.4814   -2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -4.0033   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180   -4.5948   -1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   -5.1872   -0.9381 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7260   -5.7749   -1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -4.1572    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -6.2701   -0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -1.6693   -0.8120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9995   -0.5533   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    0.7991   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104    0.4338    0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5150    0.1619    1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    1.4184    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    2.7105    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    3.7331    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237    4.8929    0.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184    3.2549    2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    4.0932    3.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    3.6988    4.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7792    4.2683    5.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    2.1707    4.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3683    1.6817    5.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    1.4569    3.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    1.8340    2.2887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5678    1.8116    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.8588    1.9149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4025    0.7626    3.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -0.5884    1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -1.5326    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -0.8945   -0.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1180   -0.6720   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -4.9387   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -3.7434   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -4.2367   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -2.5761   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -2.7243   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -4.2998   -2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628   -3.1840   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -4.7678   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941   -3.8201   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873   -5.3883   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764   -6.5547   -2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -5.0063   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529   -6.2551   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176   -3.2873   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -3.8139    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636   -4.6004    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -5.9028    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -2.0125    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -0.5836   -2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -0.6724   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    1.4510   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079    1.2965   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.9258    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    3.1163   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    5.1039    3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    4.1348    4.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    3.5472    5.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192    1.9576    5.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    1.4030    4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390    1.7095    3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328    0.3751    3.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624    1.8869    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2686    2.6462    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    0.8945    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    0.2869    2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -0.5729    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -1.0650    2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -2.4635    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -1.8056    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673   -1.5957   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    0.0853   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -0.3456   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 17  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10 32  1  0
 17 16  1  0
 17 18  2  0
 16 15  2  0
 26 27  1  6
 28 15  1  0
 32 33  1  6
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 10  2  1  0
 26 25  1  0
  2  3  1  0
 26 19  1  0
  3  4  1  0
  4  5  1  0
 28 30  1  0
  5  6  1  0
 15 13  1  0
  6  7  1  0
 32 31  1  0
 21 22  1  0
 31 30  1  0
 23 24  1  0
 32 13  1  0
 13 14  1  1
 23 21  1  0
  2  1  1  0
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  6  8  1  0
 21 20  1  0
  6  9  1  1
 26 28  1  0
 28 29  1  1
 23 61  1  1
 21 59  1  6
 20 58  1  0
 25 63  1  0
 25 64  1  0
 16 57  1  0
 31 71  1  0
 31 72  1  0
 30 69  1  0
 30 70  1  0
 12 54  1  0
 12 55  1  0
 11 52  1  0
 11 53  1  0
 10 51  1  1
 27 65  1  0
 27 66  1  0
 27 67  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
  2 37  1  6
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
 22 60  1  0
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  1 34  1  0
  1 35  1  0
  1 36  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 29 68  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.150  -4.015  -1.061  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.956  -2.900  -1.735  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.281  -3.481  -2.298  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.267  -4.003  -1.245  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.518  -4.595  -1.912  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.558  -5.187  -0.938  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.726  -5.775  -1.737  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.089  -4.157   0.062  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.970  -6.270  -0.215  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.178  -1.669  -0.812  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.000  -0.553  -1.519  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.484   0.799  -0.999  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.610   0.434   0.204  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.515   0.162   1.299  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.372   1.418   0.787  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.403   2.711   0.409  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.201   3.733   1.125  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.224   4.893   0.736  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.918   3.255   2.335  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.999   4.093   3.381  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.587   3.699   4.694  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.779   4.268   5.722  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.651   2.171   4.887  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.368   1.682   5.302  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.172   1.457   3.637  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.461   1.834   2.289  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.568   1.812   1.194  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.260   0.859   1.915  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.403   0.763   3.068  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.761  -0.588   1.619  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.724  -1.533   0.983  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.061  -0.895  -0.254  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.118  -0.672  -1.367  0.00  0.00           C+0
HETATM   34  H   UNK     0       0.186  -4.939  -1.648  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.905  -3.743  -0.980  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.527  -4.237  -0.058  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.381  -2.576  -2.612  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.782  -2.724  -2.913  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.034  -4.300  -2.988  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.563  -3.184  -0.583  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.782  -4.768  -0.631  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.994  -3.820  -2.527  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.187  -5.388  -2.596  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.376  -6.555  -2.424  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.244  -5.006  -2.320  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.453  -6.255  -1.072  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.518  -3.287  -0.446  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.304  -3.814   0.743  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.864  -4.600   0.699  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.348  -5.903   0.435  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.764  -2.013   0.052  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.887  -0.584  -2.608  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.066  -0.672  -1.295  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.326   1.451  -0.739  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.908   1.297  -1.787  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.118   0.926   1.369  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.222   3.116  -0.378  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.600   5.104   3.313  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.589   4.135   4.770  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.173   3.547   5.991  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.319   1.958   5.730  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.877   1.403   4.497  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.239   1.710   3.559  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.133   0.375   3.798  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.162   1.887   0.180  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.269   2.646   1.325  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.165   0.895   1.244  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.405   0.287   2.771  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.628  -0.573   0.954  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.091  -1.065   2.550  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.235  -2.463   0.723  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.028  -1.806   1.734  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.667  -1.596  -1.577  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.859   0.085  -1.095  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.668  -0.346  -2.311  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2   10    3    1   37                                             
CONECT    3    2    4   38   39                                             
CONECT    4    3    5   40   41                                             
CONECT    5    4    6   42   43                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   44   45   46                                             
CONECT    8    6   47   48   49                                             
CONECT    9    6   50                                                       
CONECT   10   11   32    2   51                                             
CONECT   11   12   10   52   53                                             
CONECT   12   13   11   54   55                                             
CONECT   13   12   15   32   14                                             
CONECT   14   13   56                                                       
CONECT   15   16   28   13                                                  
CONECT   16   17   15   57                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21   58                                                  
CONECT   21   22   23   20   59                                             
CONECT   22   21   60                                                       
CONECT   23   24   21   25   61                                             
CONECT   24   23   62                                                       
CONECT   25   26   23   63   64                                             
CONECT   26   27   25   19   28                                             
CONECT   27   26   65   66   67                                             
CONECT   28   15   30   26   29                                             
CONECT   29   28   68                                                       
CONECT   30   28   31   69   70                                             
CONECT   31   32   30   71   72                                             
CONECT   32   10   33   31   13                                             
CONECT   33   32   73   74   75                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
    0.1501   -4.0146   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -2.9003   -1.7352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2810   -3.4814   -2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -4.0033   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180   -4.5948   -1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   -5.1872   -0.9381 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7260   -5.7749   -1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -4.1572    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -6.2701   -0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -1.6693   -0.8120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9995   -0.5533   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    0.7991   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104    0.4338    0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5150    0.1619    1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    1.4184    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    2.7105    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    3.7331    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237    4.8929    0.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184    3.2549    2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    4.0932    3.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    3.6988    4.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7792    4.2683    5.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    2.1707    4.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3683    1.6817    5.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    1.4569    3.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    1.8340    2.2887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5678    1.8116    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.8588    1.9149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4025    0.7626    3.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -0.5884    1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -1.5326    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -0.8945   -0.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1180   -0.6720   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -4.9387   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -3.7434   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -4.2367   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -2.5761   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -2.7243   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -4.2998   -2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628   -3.1840   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -4.7678   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941   -3.8201   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873   -5.3883   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764   -6.5547   -2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -5.0063   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529   -6.2551   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176   -3.2873   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -3.8139    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636   -4.6004    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -5.9028    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -2.0125    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -0.5836   -2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -0.6724   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    1.4510   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079    1.2965   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.9258    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    3.1163   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    5.1039    3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    4.1348    4.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    3.5472    5.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192    1.9576    5.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    1.4030    4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390    1.7095    3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1624    1.8869    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2686    2.6462    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    0.8945    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    0.2869    2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -0.5729    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -1.0650    2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -2.4635    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -1.8056    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673   -1.5957   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    0.0853   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -0.3456   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₆

Average Mass

462.6270 Da

Monoisotopic Mass

462.29814 Da

IUPAC Name

(1S,2S,4R,5S,11S,14R,15R)-1,4,5,11-tetrahydroxy-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,9-dien-8-one

Traditional Name

(1S,2S,4R,5S,11S,14R,15R)-1,4,5,11-tetrahydroxy-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,9-dien-8-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])=C2C(=O)C([H])=C3[C@]4(O[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(O[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C27H42O6/c1-16(7-6-9-23(2,3)31)17-8-10-26(32)22-14-19(28)18-13-20(29)21(30)15-25(18,5)27(22,33)12-11-24(17,26)4/h13-14,16-17,20-21,29-33H,6-12,15H2,1-5H3/t16-,17-,20+,21-,24-,25+,26-,27-/m1/s1

InChI Key

FTLSNJYQNPACDY-IXPAMECOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Synoicum adareanum	JEOL database	Miyata, Y., et al, J. Nat. Prod. 70, 1859 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
25-hydroxysteroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
6-oxosteroid
3-alpha-hydroxysteroid
2-hydroxysteroid
14-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-7-steroid
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Ketone
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.16	ALOGPS
logP	2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.93 m³·mol⁻¹	ChemAxon
Polarizability	52.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23076759

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24763069

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Miyata, Y., et al. (2007). Miyata, Y., et al, J. Nat. Prod. 70, 1859 (2007). J. Nat. Prod..

Showing NP-Card for hyousterone C (NP0033372)

MOL for NP0033372 (hyousterone C)

3D MOL for NP0033372 (hyousterone C)

3D SDF for NP0033372 (hyousterone C)

3D-SDF for NP0033372 (hyousterone C)

PDB for NP0033372 (hyousterone C)

3D PDB for NP0033372 (hyousterone C)

SMILES for NP0033372 (hyousterone C)

INCHI for NP0033372 (hyousterone C)

Structure for NP0033372 (hyousterone C)

3D Structure for NP0033372 (hyousterone C)