NP-MRD: Showing NP-Card for cholest-5-ene-3beta,4beta,22(R)-triol (NP0029147)

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Record Information

Version

2.0

Created at

2021-06-19 20:51:09 UTC

Updated at

2021-06-29 23:56:20 UTC

NP-MRD ID

NP0029147

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cholest-5-ene-3beta,4beta,22(R)-triol

Provided By

JEOL Database JEOL Logo

Description

cholest-5-ene-3beta,4beta,22(R)-triol is found in Aglaia rubiginosa. cholest-5-ene-3beta,4beta,22(R)-triol was first documented in 2000 (Weber, S., et al.). Based on a literature review very few articles have been published on (22R)-Cholesta-5-ene-3beta,4beta,22-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122513D          

 76 79  0  0  0  0            999 V2000
    5.7043    2.5606   -2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    1.3319   -1.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    5.7043    2.5606   -2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    1.3319   -1.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
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 14 54  1  1
  6  5  1  0
 29 13  1  0
  5  4  1  0
  8  6  1  0
  4  2  1  0
 24 17  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10 29  1  0
 26 27  1  0
 29 30  1  1
 14 13  1  0
 20 21  1  0
 10  8  1  0
 29 28  1  0
 18 19  1  0
 28 27  1  0
  2  3  1  0
 22 20  1  0
 26 69  1  6
 22 23  1  0
  6  7  1  0
  9 45  1  0
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  8 44  1  1
  6 42  1  1
  5 40  1  0
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  4 38  1  0
  4 39  1  0
  2 34  1  1
  1 31  1  0
  1 32  1  0
  1 33  1  0
 22 62  1  0
 22 63  1  0
 20 60  1  6
 18 58  1  6
 23 64  1  0
 23 65  1  0
 16 57  1  0
 28 72  1  0
 28 73  1  0
 27 70  1  0
 27 71  1  0
 25 66  1  0
 25 67  1  0
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 15 55  1  0
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 12 51  1  0
 12 52  1  0
 11 49  1  0
 11 50  1  0
 10 48  1  6
 30 74  1  0
 30 75  1  0
 30 76  1  0
 21 61  1  0
 19 59  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  7 43  1  0
M  END


  Mrv1652306192122513D          

 76 79  0  0  0  0            999 V2000
    5.7043    2.5606   -2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    1.3319   -1.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2644    0.0977   -1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057    1.5596    0.1680 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7990    1.8562    0.2394 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3166    2.0144    1.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9952    3.1345    2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    2.2148    1.8455 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3187    3.4815    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    0.9581    1.4245 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4322   -0.3209    2.1782 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2132   -1.2432    2.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8462   -0.5727    1.4465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3087   -0.9827    1.6586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4833   -2.4949    1.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9001   -2.9183    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -2.0834    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3135   -2.6542    0.7482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1138   -2.4407    1.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0307   -2.0311   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4000   -2.4480   -0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9902   -0.5075   -0.4179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5517   -0.0028   -0.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7494   -0.5558    0.8886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2913    0.0863    2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203   -0.1987    0.6743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9139    1.3214    0.6699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4166    1.6590    0.5602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5828    0.9408    1.6363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9562    1.4647    3.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184    3.4518   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    2.4171   -3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    2.7562   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422    1.1487   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -0.7828   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872   -0.1188   -2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    0.2372   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    0.6707    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603    2.3874    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    2.7805   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    1.0464   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    1.1389    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    3.1912    3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    2.4009    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    4.3164    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    3.8173    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    3.3133    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    0.7881    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -0.8171    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -0.0896    3.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -2.2567    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   -1.3137    3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978   -0.8317    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995   -0.7535    2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -2.8354    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -3.0244    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694   -3.9939    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2829   -3.7411    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5644   -2.7122    2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5651   -2.3814   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6839   -2.4043    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4663   -0.1051   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5913   -0.1289    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780    1.0932   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -0.2745   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319   -0.2423    3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3412   -0.1595    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489    1.1790    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501   -0.5513   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    1.7984   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    1.7977    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    2.7445    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    1.3774   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    1.0161    3.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    1.2672    3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    2.5491    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 17 16  2  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 26 14  1  0  0  0  0
 18 17  1  0  0  0  0
 24 23  1  0  0  0  0
  8  9  1  0  0  0  0
 13 53  1  6  0  0  0
  2  1  1  0  0  0  0
 14 54  1  1  0  0  0
  6  5  1  0  0  0  0
 29 13  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  4  2  1  0  0  0  0
 24 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 29  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  1  0  0  0
 14 13  1  0  0  0  0
 20 21  1  0  0  0  0
 10  8  1  0  0  0  0
 29 28  1  0  0  0  0
 18 19  1  0  0  0  0
 28 27  1  0  0  0  0
  2  3  1  0  0  0  0
 22 20  1  0  0  0  0
 26 69  1  6  0  0  0
 22 23  1  0  0  0  0
  6  7  1  0  0  0  0
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  8 44  1  1  0  0  0
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  2 34  1  1  0  0  0
  1 31  1  0  0  0  0
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  1 33  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 20 60  1  6  0  0  0
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 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 16 57  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 10 48  1  6  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 21 61  1  0  0  0  0
 19 59  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  7 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029147

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])=C4[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O3/c1-16(2)6-11-23(28)17(3)19-9-10-20-18-7-8-22-25(30)24(29)13-15-27(22,5)21(18)12-14-26(19,20)4/h8,16-21,23-25,28-30H,6-7,9-15H2,1-5H3/t17-,18-,19+,20-,21-,23+,24-,25+,26+,27+/m0/s1

> <INCHI_KEY>
ZSNZJJYKGGJXRT-ULFBJNFVSA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.662

> <EXACT_MASS>
418.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.355094743399945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6R,10S,11S,14R,15S)-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,6-diol

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.885128086666667

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.091528494110477

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.500174362553967

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8401855525489791

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
123.41649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6R,10S,11S,14R,15S)-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    5.7043    2.5606   -2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    1.3319   -1.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2644    0.0977   -1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057    1.5596    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    1.8562    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    2.0144    1.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9952    3.1345    2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    2.2148    1.8455 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3187    3.4815    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    0.9581    1.4245 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4322   -0.3209    2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -1.2432    2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -0.5727    1.4465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3087   -0.9827    1.6586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4833   -2.4949    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001   -2.9183    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -2.0834    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3135   -2.6542    0.7482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1138   -2.4407    1.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0307   -2.0311   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4000   -2.4480   -0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9902   -0.5075   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517   -0.0028   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494   -0.5558    0.8886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2913    0.0863    2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203   -0.1987    0.6743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9139    1.3214    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    1.6590    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    0.9408    1.6363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9562    1.4647    3.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184    3.4518   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    2.4171   -3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    2.7562   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422    1.1487   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -0.7828   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872   -0.1188   -2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    0.2372   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    0.6707    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603    2.3874    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    2.7805   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    1.0464   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    1.1389    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    3.1912    3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    2.4009    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    4.3164    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    3.8173    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    3.3133    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    0.7881    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -0.8171    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -0.0896    3.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -2.2567    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   -1.3137    3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978   -0.8317    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995   -0.7535    2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -2.8354    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -3.0244    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694   -3.9939    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2829   -3.7411    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5644   -2.7122    2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5651   -2.3814   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6839   -2.4043    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4663   -0.1051   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5913   -0.1289    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780    1.0932   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -0.2745   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319   -0.2423    3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3412   -0.1595    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489    1.1790    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501   -0.5513   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    1.7984   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    1.7977    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    2.7445    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    1.3774   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    1.0161    3.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    1.2672    3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    2.5491    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  1  0
 24 25  1  1
 24 26  1  0
 17 16  2  0
 16 15  1  0
 15 14  1  0
 26 14  1  0
 18 17  1  0
 24 23  1  0
  8  9  1  0
 13 53  1  6
  2  1  1  0
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 29 13  1  0
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  4  2  1  0
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 13 12  1  0
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 11 10  1  0
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 26 27  1  0
 29 30  1  1
 14 13  1  0
 20 21  1  0
 10  8  1  0
 29 28  1  0
 18 19  1  0
 28 27  1  0
  2  3  1  0
 22 20  1  0
 26 69  1  6
 22 23  1  0
  6  7  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
  8 44  1  1
  6 42  1  1
  5 40  1  0
  5 41  1  0
  4 38  1  0
  4 39  1  0
  2 34  1  1
  1 31  1  0
  1 32  1  0
  1 33  1  0
 22 62  1  0
 22 63  1  0
 20 60  1  6
 18 58  1  6
 23 64  1  0
 23 65  1  0
 16 57  1  0
 28 72  1  0
 28 73  1  0
 27 70  1  0
 27 71  1  0
 25 66  1  0
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 25 68  1  0
 15 55  1  0
 15 56  1  0
 12 51  1  0
 12 52  1  0
 11 49  1  0
 11 50  1  0
 10 48  1  6
 30 74  1  0
 30 75  1  0
 30 76  1  0
 21 61  1  0
 19 59  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  7 43  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.704   2.561  -2.145  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.865   1.332  -1.250  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.264   0.098  -1.924  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.306   1.560   0.168  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.799   1.856   0.239  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.317   2.014   1.691  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.995   3.135   2.269  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.778   2.215   1.845  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.319   3.482   1.111  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.965   0.958   1.425  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.432  -0.321   2.178  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.213  -1.243   2.308  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.846  -0.573   1.446  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.309  -0.983   1.659  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.483  -2.495   1.452  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.900  -2.918   1.223  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.929  -2.083   0.981  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.314  -2.654   0.748  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.114  -2.441   1.917  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.031  -2.031  -0.462  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.400  -2.448  -0.477  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.990  -0.507  -0.418  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.552  -0.003  -0.327  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.749  -0.556   0.889  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.291   0.086   2.189  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.220  -0.199   0.674  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.914   1.321   0.670  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.417   1.659   0.560  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.583   0.941   1.636  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.956   1.465   3.043  0.00  0.00           C+0
HETATM   31  H   UNK     0       6.118   3.452  -1.662  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.236   2.417  -3.092  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.654   2.756  -2.384  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.942   1.149  -1.138  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.358  -0.783  -1.279  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.787  -0.119  -2.861  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.205   0.237  -2.162  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.522   0.671   0.775  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.860   2.387   0.628  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.599   2.781  -0.313  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.249   1.046  -0.247  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.635   1.139   2.268  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.727   3.191   3.202  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.603   2.401   2.914  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.008   4.316   1.272  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.347   3.817   1.480  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.238   3.313   0.032  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.144   0.788   0.353  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.236  -0.817   1.622  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.817  -0.090   3.178  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.443  -2.257   1.964  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.104  -1.314   3.354  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.598  -0.832   0.403  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.599  -0.754   2.690  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.893  -2.835   0.592  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.095  -3.024   2.330  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.069  -3.994   1.251  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.283  -3.741   0.605  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.564  -2.712   2.674  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.565  -2.381  -1.391  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.684  -2.404   0.459  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.466  -0.105  -1.321  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.591  -0.129   0.417  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.578   1.093  -0.298  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.039  -0.275  -1.260  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.732  -0.242   3.071  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.341  -0.160   2.372  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.249   1.179   2.152  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.950  -0.551  -0.335  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.427   1.798  -0.173  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.304   1.798   1.573  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.308   2.744   0.630  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.064   1.377  -0.441  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.343   1.016   3.832  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.999   1.267   3.306  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.818   2.549   3.105  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    4    3   34                                             
CONECT    3    2   35   36   37                                             
CONECT    4    5    2   38   39                                             
CONECT    5    6    4   40   41                                             
CONECT    6    5    8    7   42                                             
CONECT    7    6   43                                                       
CONECT    8    9    6   10   44                                             
CONECT    9    8   45   46   47                                             
CONECT   10   11   29    8   48                                             
CONECT   11   12   10   49   50                                             
CONECT   12   13   11   51   52                                             
CONECT   13   53   29   12   14                                             
CONECT   14   15   26   54   13                                             
CONECT   15   16   14   55   56                                             
CONECT   16   17   15   57                                                  
CONECT   17   16   18   24                                                  
CONECT   18   20   17   19   58                                             
CONECT   19   18   59                                                       
CONECT   20   18   21   22   60                                             
CONECT   21   20   61                                                       
CONECT   22   20   23   62   63                                             
CONECT   23   24   22   64   65                                             
CONECT   24   25   26   23   17                                             
CONECT   25   24   66   67   68                                             
CONECT   26   24   14   27   69                                             
CONECT   27   26   28   70   71                                             
CONECT   28   29   27   72   73                                             
CONECT   29   13   10   30   28                                             
CONECT   30   29   74   75   76                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
    5.7043    2.5606   -2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    1.3319   -1.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2644    0.0977   -1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057    1.5596    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    1.8562    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    2.0144    1.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9952    3.1345    2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    2.2148    1.8455 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3187    3.4815    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    0.9581    1.4245 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4322   -0.3209    2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -1.2432    2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -0.5727    1.4465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3087   -0.9827    1.6586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4833   -2.4949    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001   -2.9183    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -2.0834    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3135   -2.6542    0.7482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1138   -2.4407    1.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0307   -2.0311   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4000   -2.4480   -0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9902   -0.5075   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517   -0.0028   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494   -0.5558    0.8886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2913    0.0863    2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203   -0.1987    0.6743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9139    1.3214    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    1.6590    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    0.9408    1.6363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9562    1.4647    3.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184    3.4518   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    2.4171   -3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    2.7562   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422    1.1487   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -0.7828   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872   -0.1188   -2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    0.2372   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    0.6707    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603    2.3874    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    2.7805   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    1.0464   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    1.1389    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    3.1912    3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    2.4009    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    4.3164    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    3.8173    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    3.3133    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    0.7881    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -0.8171    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -0.0896    3.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -2.2567    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   -1.3137    3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978   -0.8317    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995   -0.7535    2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -2.8354    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -3.0244    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694   -3.9939    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2829   -3.7411    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5644   -2.7122    2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5651   -2.3814   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6839   -2.4043    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4663   -0.1051   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5913   -0.1289    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780    1.0932   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -0.2745   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319   -0.2423    3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3412   -0.1595    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489    1.1790    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501   -0.5513   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    1.7984   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    1.7977    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    2.7445    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    1.3774   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    1.0161    3.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    1.2672    3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    2.5491    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  1  0
 24 25  1  1
 24 26  1  0
 17 16  2  0
 16 15  1  0
 15 14  1  0
 26 14  1  0
 18 17  1  0
 24 23  1  0
  8  9  1  0
 13 53  1  6
  2  1  1  0
 14 54  1  1
  6  5  1  0
 29 13  1  0
  5  4  1  0
  8  6  1  0
  4  2  1  0
 24 17  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10 29  1  0
 26 27  1  0
 29 30  1  1
 14 13  1  0
 20 21  1  0
 10  8  1  0
 29 28  1  0
 18 19  1  0
 28 27  1  0
  2  3  1  0
 22 20  1  0
 26 69  1  6
 22 23  1  0
  6  7  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
  8 44  1  1
  6 42  1  1
  5 40  1  0
  5 41  1  0
  4 38  1  0
  4 39  1  0
  2 34  1  1
  1 31  1  0
  1 32  1  0
  1 33  1  0
 22 62  1  0
 22 63  1  0
 20 60  1  6
 18 58  1  6
 23 64  1  0
 23 65  1  0
 16 57  1  0
 28 72  1  0
 28 73  1  0
 27 70  1  0
 27 71  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 15 55  1  0
 15 56  1  0
 12 51  1  0
 12 52  1  0
 11 49  1  0
 11 50  1  0
 10 48  1  6
 30 74  1  0
 30 75  1  0
 30 76  1  0
 21 61  1  0
 19 59  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  7 43  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(22R)-Cholesta-5-ene-3b,4b,22-triol	Generator
(22R)-Cholesta-5-ene-3β,4β,22-triol	Generator

Chemical Formula

C₂₇H₄₆O₃

Average Mass

418.6620 Da

Monoisotopic Mass

418.34470 Da

IUPAC Name

(1S,2R,5S,6R,10S,11S,14R,15S)-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,6-diol

Traditional Name

(1S,2R,5S,6R,10S,11S,14R,15S)-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,6-diol

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])=C4[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C27H46O3/c1-16(2)6-11-23(28)17(3)19-9-10-20-18-7-8-22-25(30)24(29)13-15-27(22,5)21(18)12-14-26(19,20)4/h8,16-21,23-25,28-30H,6-7,9-15H2,1-5H3/t17-,18-,19+,20-,21-,23+,24-,25+,26+,27+/m0/s1

InChI Key

ZSNZJJYKGGJXRT-ULFBJNFVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Aglaia rubiginosa	JEOL database	Weber, S., et al, J. Nat. Prod. 63, 636 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholesterol-skeleton
Cholestane-skeleton
Trihydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
3-hydroxy-delta-5-steroid
Hydroxysteroid
4-hydroxysteroid
3-hydroxysteroid
3-beta-hydroxysteroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.83	ALOGPS
logP	4.89	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.5	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.42 m³·mol⁻¹	ChemAxon
Polarizability	51.36 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

8987292

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10811987

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Weber, S., et al. (2000). Weber, S., et al, J. Nat. Prod. 63, 636 (2000). J. Nat. Prod..

Showing NP-Card for cholest-5-ene-3beta,4beta,22(R)-triol (NP0029147)

MOL for NP0029147 (cholest-5-ene-3beta,4beta,22(R)-triol)

3D MOL for NP0029147 (cholest-5-ene-3beta,4beta,22(R)-triol)

3D SDF for NP0029147 (cholest-5-ene-3beta,4beta,22(R)-triol)

3D-SDF for NP0029147 (cholest-5-ene-3beta,4beta,22(R)-triol)

PDB for NP0029147 (cholest-5-ene-3beta,4beta,22(R)-triol)

3D PDB for NP0029147 (cholest-5-ene-3beta,4beta,22(R)-triol)

SMILES for NP0029147 (cholest-5-ene-3beta,4beta,22(R)-triol)

INCHI for NP0029147 (cholest-5-ene-3beta,4beta,22(R)-triol)

Structure for NP0029147 (cholest-5-ene-3beta,4beta,22(R)-triol)

3D Structure for NP0029147 (cholest-5-ene-3beta,4beta,22(R)-triol)