NP-MRD: Showing NP-Card for 3alpha,12alpha,16alpha-trihydroxycholestane (NP0034135)

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Record Information

Version

2.0

Created at

2021-06-20 17:57:05 UTC

Updated at

2021-06-30 00:04:19 UTC

NP-MRD ID

NP0034135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha,12alpha,16alpha-trihydroxycholestane

Provided By

JEOL Database JEOL Logo

Description

5Alpha-cholestan-3alpha,12alpha,16alpha-triol, also known as 5α-cholestan-3α,12α,16α-triol, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 5alpha-cholestan-3alpha,12alpha,16alpha-triol is considered to be a sterol lipid molecule. 5Alpha-cholestan-3alpha,12alpha,16alpha-triol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3alpha,12alpha,16alpha-trihydroxycholestane is found in Psammoclema sp. 3alpha,12alpha,16alpha-trihydroxycholestane was first documented in 2009 (Holland, I. P., et al.). Based on a literature review very few articles have been published on 5alpha-cholestan-3alpha,12alpha,16alpha-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119573D          

 78 81  0  0  0  0            999 V2000
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   -1.2034   -1.5627    8.0357 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
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   -1.2034   -1.5627    8.0357 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7303    3.6077   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    2.1925   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2806    3.7934    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    0.0962   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    0.4181    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -1.0922    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 10  1  0
 10  9  1  0
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 16 15  1  0
 19 20  1  0
 15 14  1  0
 17 59  1  1
 25 14  1  0
 25 71  1  1
 18 17  1  0
 27 28  1  0
 23 22  1  0
 13 53  1  1
 23 17  1  0
 10 11  1  0
 23 24  1  6
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 14 13  1  0
 29 30  1  6
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 30 76  1  0
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  8 45  1  0
  8 46  1  0
  8 47  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
M  END


  Mrv1652306202119573D          

 78 81  0  0  0  0            999 V2000
   -0.3207   -2.4041    8.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -1.5627    8.0357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6494   -0.2936    8.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -1.2586    6.7287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3067   -0.5458    5.6770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5377   -0.3726    4.3595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3967    0.1482    3.1743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0061    1.5121    3.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495    0.1989    1.8596 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0380   -1.2003    1.4824 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3533   -1.3471    2.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -1.2886   -0.0493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1870    0.1407   -0.4948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5866    0.3667   -1.9607 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4542   -0.2233   -2.9252 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1521    0.1021   -4.3863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0059    1.6127   -4.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1622    1.9620   -6.0814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2298    3.4747   -6.3006 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0361    4.0609   -5.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864    4.1404   -5.4233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1603    3.7529   -3.9440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1385    2.2169   -3.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5332    1.6458   -4.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    1.8962   -2.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7431    2.5174   -1.1630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3782    2.1832    0.2995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1554    2.8410    0.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    0.6582    0.5281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6264   -0.0183    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -3.3394    8.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -1.8644    9.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -2.6636    9.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -2.1531    7.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870    0.2635    8.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -0.5403    9.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003    0.3687    8.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -2.2042    6.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -0.6507    6.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.1241    5.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    0.4342    6.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.3031    4.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -1.3498    4.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -0.5622    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    1.4933    4.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    1.8157    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    2.2866    3.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    0.8724    2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -2.0226    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -0.6033    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -1.6547   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -1.9634   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    0.6898   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -0.1557   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512    0.1604   -2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989   -1.3127   -2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -0.4325   -4.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -0.2733   -5.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432    2.0666   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    1.4842   -6.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    1.5574   -6.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416    3.6896   -7.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    3.6458   -6.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854    3.8800   -5.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954    5.2309   -5.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    4.2168   -3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    4.1994   -3.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    0.5773   -3.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723    1.7730   -5.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    2.1535   -3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    2.3657   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    3.6077   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    2.1925   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    2.6092    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    3.7934    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    0.0962   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    0.4181    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -1.0922    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 12 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 29  1  0  0  0  0
 16 15  1  0  0  0  0
 19 20  1  0  0  0  0
 15 14  1  0  0  0  0
 17 59  1  1  0  0  0
 25 14  1  0  0  0  0
 25 71  1  1  0  0  0
 18 17  1  0  0  0  0
 27 28  1  0  0  0  0
 23 22  1  0  0  0  0
 13 53  1  1  0  0  0
 23 17  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  6  0  0  0
 25 26  1  0  0  0  0
 14 54  1  1  0  0  0
 14 13  1  0  0  0  0
 29 30  1  6  0  0  0
 29 27  1  0  0  0  0
  9  7  1  0  0  0  0
 27 26  1  0  0  0  0
  7  6  1  0  0  0  0
 29 13  1  0  0  0  0
  6  5  1  0  0  0  0
 21 19  1  0  0  0  0
  5  4  1  0  0  0  0
 21 22  1  0  0  0  0
  4  2  1  0  0  0  0
 19 18  1  0  0  0  0
  2  1  1  0  0  0  0
 23 25  1  0  0  0  0
  7  8  1  0  0  0  0
 17 16  1  0  0  0  0
  2  3  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 19 62  1  6  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 27 74  1  1  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 10 49  1  1  0  0  0
  9 48  1  1  0  0  0
 20 63  1  0  0  0  0
 28 75  1  0  0  0  0
 11 50  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
  7 44  1  6  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  2 34  1  6  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  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
M  END
> <DATABASE_ID>
NP0034135

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)25-23(29)14-22-20-10-9-18-13-19(28)11-12-26(18,4)21(20)15-24(30)27(22,25)5/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
UYOSSIFSBNNKRC-XJZYBRFWSA-N

> <FORMULA>
C27H48O3

> <MOLECULAR_WEIGHT>
420.678

> <EXACT_MASS>
420.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
52.428041761900275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7S,10R,11S,13R,14R,15S,16S)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,13,16-triol

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
4.978892648000002

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.117099324989368

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.4784201755485

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562504285066

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
122.87449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,10R,11S,13R,14R,15S,16S)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,13,16-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
   -0.3207   -2.4041    8.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -1.5627    8.0357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6494   -0.2936    8.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -1.2586    6.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -0.5458    5.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -0.3726    4.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967    0.1482    3.1743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0061    1.5121    3.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495    0.1989    1.8596 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0380   -1.2003    1.4824 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3533   -1.3471    2.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -1.2886   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    0.1407   -0.4948 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4542   -0.2233   -2.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    0.1021   -4.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2298    3.4747   -6.3006 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0361    4.0609   -5.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864    4.1404   -5.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603    3.7529   -3.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385    2.2169   -3.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5332    1.6458   -4.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    1.8962   -2.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7431    2.5174   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    2.1832    0.2995 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.6264   -0.0183    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1185   -1.3498    4.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -0.5622    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    1.4933    4.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    1.8157    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    2.2866    3.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    0.8724    2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -2.0226    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -0.6033    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -1.6547   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -1.9634   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    0.6898   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -0.1557   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512    0.1604   -2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989   -1.3127   -2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -0.4325   -4.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -0.2733   -5.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432    2.0666   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    1.4842   -6.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    1.5574   -6.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416    3.6896   -7.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    3.6458   -6.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854    3.8800   -5.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954    5.2309   -5.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    4.2168   -3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    4.1994   -3.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    0.5773   -3.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723    1.7730   -5.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    2.1535   -3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    2.3657   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    3.6077   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    2.1925   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    2.6092    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    3.7934    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    0.0962   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    0.4181    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -1.0922    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 10  1  0
 10  9  1  0
  9 29  1  0
 16 15  1  0
 19 20  1  0
 15 14  1  0
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 25 14  1  0
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 23 22  1  0
 13 53  1  1
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 10 11  1  0
 23 24  1  6
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 29 30  1  6
 29 27  1  0
  9  7  1  0
 27 26  1  0
  7  6  1  0
 29 13  1  0
  6  5  1  0
 21 19  1  0
  5  4  1  0
 21 22  1  0
  4  2  1  0
 19 18  1  0
  2  1  1  0
 23 25  1  0
  7  8  1  0
 17 16  1  0
  2  3  1  0
 21 64  1  0
 21 65  1  0
 19 62  1  6
 18 60  1  0
 18 61  1  0
 22 66  1  0
 22 67  1  0
 16 57  1  0
 16 58  1  0
 15 55  1  0
 15 56  1  0
 27 74  1  1
 26 72  1  0
 26 73  1  0
 12 51  1  0
 12 52  1  0
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  9 48  1  1
 20 63  1  0
 28 75  1  0
 11 50  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
  7 44  1  6
  6 42  1  0
  6 43  1  0
  5 40  1  0
  5 41  1  0
  4 38  1  0
  4 39  1  0
  2 34  1  6
  1 31  1  0
  1 32  1  0
  1 33  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  3 35  1  0
  3 36  1  0
  3 37  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      -0.321  -2.404   8.961  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.203  -1.563   8.036  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.649  -0.294   8.763  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.448  -1.259   6.729  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.307  -0.546   5.677  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.538  -0.373   4.359  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.397   0.148   3.174  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.006   1.512   3.516  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.550   0.199   1.860  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.038  -1.200   1.482  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.353  -1.347   2.008  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.087  -1.289  -0.049  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.187   0.141  -0.495  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.587   0.367  -1.961  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.454  -0.223  -2.925  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.152   0.102  -4.386  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.006   1.613  -4.592  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.162   1.962  -6.081  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.230   3.475  -6.301  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.036   4.061  -5.999  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.286   4.140  -5.423  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.160   3.753  -3.944  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.139   2.217  -3.701  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.533   1.646  -4.066  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.776   1.896  -2.202  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.743   2.517  -1.163  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.378   2.183   0.300  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.155   2.841   0.632  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.240   0.658   0.528  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.626  -0.018   0.371  0.00  0.00           C+0
HETATM   31  H   UNK     0      -0.026  -3.339   8.473  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.591  -1.864   9.240  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.856  -2.664   9.880  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.097  -2.153   7.796  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.387   0.264   8.178  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.118  -0.540   9.722  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.800   0.369   8.963  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.085  -2.204   6.305  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.440  -0.651   6.945  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.220  -1.124   5.497  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.601   0.434   6.062  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.312   0.303   4.523  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.119  -1.350   4.099  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.221  -0.562   3.035  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.548   1.493   4.466  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.746   1.816   2.774  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.235   2.287   3.580  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.295   0.872   2.066  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.570  -2.023   1.874  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.887  -0.603   1.678  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.051  -1.655  -0.418  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.694  -1.963  -0.418  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.756   0.690  -0.338  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.530  -0.156  -2.150  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.451   0.160  -2.673  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.499  -1.313  -2.812  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.747  -0.433  -4.712  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.976  -0.273  -5.006  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.943   2.067  -4.267  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.056   1.484  -6.498  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.697   1.557  -6.631  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.442   3.690  -7.354  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.698   3.646  -6.578  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.285   3.880  -5.790  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.195   5.231  -5.500  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.993   4.217  -3.402  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.242   4.199  -3.541  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.621   0.577  -3.855  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.772   1.773  -5.125  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.327   2.154  -3.508  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.203   2.366  -2.016  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.730   3.608  -1.272  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.769   2.192  -1.357  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.150   2.609   0.944  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.281   3.793   0.478  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.044   0.096  -0.632  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.356   0.418   1.062  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.593  -1.092   0.580  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    4    1    3   34                                             
CONECT    3    2   35   36   37                                             
CONECT    4    5    2   38   39                                             
CONECT    5    6    4   40   41                                             
CONECT    6    7    5   42   43                                             
CONECT    7    9    6    8   44                                             
CONECT    8    7   45   46   47                                             
CONECT    9   10   29    7   48                                             
CONECT   10   12    9   11   49                                             
CONECT   11   10   50                                                       
CONECT   12   13   10   51   52                                             
CONECT   13   12   53   14   29                                             
CONECT   14   15   25   54   13                                             
CONECT   15   16   14   55   56                                             
CONECT   16   15   17   57   58                                             
CONECT   17   59   18   23   16                                             
CONECT   18   17   19   60   61                                             
CONECT   19   20   21   18   62                                             
CONECT   20   19   63                                                       
CONECT   21   19   22   64   65                                             
CONECT   22   23   21   66   67                                             
CONECT   23   22   17   24   25                                             
CONECT   24   23   68   69   70                                             
CONECT   25   14   71   26   23                                             
CONECT   26   25   27   72   73                                             
CONECT   27   28   29   26   74                                             
CONECT   28   27   75                                                       
CONECT   29    9   30   27   13                                             
CONECT   30   29   76   77   78                                             
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    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
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   16                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
   -0.3207   -2.4041    8.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -1.5627    8.0357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6494   -0.2936    8.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -1.2586    6.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -0.5458    5.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -0.3726    4.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967    0.1482    3.1743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0061    1.5121    3.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495    0.1989    1.8596 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0380   -1.2003    1.4824 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3533   -1.3471    2.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -1.2886   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    0.1407   -0.4948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5866    0.3667   -1.9607 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4542   -0.2233   -2.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    0.1021   -4.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    1.6127   -4.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1622    1.9620   -6.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    3.4747   -6.3006 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0361    4.0609   -5.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864    4.1404   -5.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603    3.7529   -3.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385    2.2169   -3.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5332    1.6458   -4.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    1.8962   -2.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7431    2.5174   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    2.1832    0.2995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1554    2.8410    0.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    0.6582    0.5281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6264   -0.0183    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -3.3394    8.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -1.8644    9.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -2.6636    9.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -2.1531    7.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870    0.2635    8.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -0.5403    9.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003    0.3687    8.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -2.2042    6.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -0.6507    6.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.1241    5.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    0.4342    6.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.3031    4.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -1.3498    4.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -0.5622    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    1.4933    4.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    1.8157    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    2.2866    3.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    0.8724    2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -2.0226    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -0.6033    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -1.6547   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -1.9634   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    0.6898   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -0.1557   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512    0.1604   -2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989   -1.3127   -2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -0.4325   -4.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -0.2733   -5.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432    2.0666   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    1.4842   -6.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    1.5574   -6.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416    3.6896   -7.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    3.6458   -6.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854    3.8800   -5.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954    5.2309   -5.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    4.2168   -3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    4.1994   -3.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    0.5773   -3.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723    1.7730   -5.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    2.1535   -3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    2.3657   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    3.6077   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    2.1925   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    2.6092    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    3.7934    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    0.0962   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    0.4181    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -1.0922    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 10  1  0
 10  9  1  0
  9 29  1  0
 16 15  1  0
 19 20  1  0
 15 14  1  0
 17 59  1  1
 25 14  1  0
 25 71  1  1
 18 17  1  0
 27 28  1  0
 23 22  1  0
 13 53  1  1
 23 17  1  0
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  9  7  1  0
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  7  6  1  0
 29 13  1  0
  6  5  1  0
 21 19  1  0
  5  4  1  0
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  4  2  1  0
 19 18  1  0
  2  1  1  0
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  7  8  1  0
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 26 72  1  0
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 12 51  1  0
 12 52  1  0
 10 49  1  1
  9 48  1  1
 20 63  1  0
 28 75  1  0
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 24 68  1  0
 24 69  1  0
 24 70  1  0
 30 76  1  0
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 30 78  1  0
  7 44  1  6
  6 42  1  0
  6 43  1  0
  5 40  1  0
  5 41  1  0
  4 38  1  0
  4 39  1  0
  2 34  1  6
  1 31  1  0
  1 32  1  0
  1 33  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
5a-Cholestan-3a,12a,16a-triol	Generator
5Α-cholestan-3α,12α,16α-triol	Generator

Chemical Formula

C₂₇H₄₈O₃

Average Mass

420.6780 Da

Monoisotopic Mass

420.36035 Da

IUPAC Name

(1S,2S,5R,7S,10R,11S,13R,14R,15S,16S)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,13,16-triol

Traditional Name

(1S,2S,5R,7S,10R,11S,13R,14R,15S,16S)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,13,16-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)25-23(29)14-22-20-10-9-18-13-19(28)11-12-26(18,4)21(20)15-24(30)27(22,25)5/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChI Key

UYOSSIFSBNNKRC-XJZYBRFWSA-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
Psammoclema sp.	JEOL database	Holland, I. P., et al, J. Nat. Prod. 72, 102 (2009)

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
Cholesterol-skeleton
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
16-alpha-hydroxysteroid
16-hydroxysteroid
3-alpha-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Polyol
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Cholesterol and derivatives (LMST01010335 )

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	4.82	ALOGPS
logP	4.98	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.48	ChemAxon
pKa (Strongest Basic)	-1.4	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	122.87 m³·mol⁻¹	ChemAxon
Polarizability	52.43 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

24627321

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25195167

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Holland, I. P., et al. (2009). Holland, I. P., et al, J. Nat. Prod. 72, 102 (2009). J. Nat. Prod..

Showing NP-Card for 3alpha,12alpha,16alpha-trihydroxycholestane (NP0034135)

MOL for NP0034135 (3alpha,12alpha,16alpha-trihydroxycholestane)

3D MOL for NP0034135 (3alpha,12alpha,16alpha-trihydroxycholestane)

3D SDF for NP0034135 (3alpha,12alpha,16alpha-trihydroxycholestane)

3D-SDF for NP0034135 (3alpha,12alpha,16alpha-trihydroxycholestane)

PDB for NP0034135 (3alpha,12alpha,16alpha-trihydroxycholestane)

3D PDB for NP0034135 (3alpha,12alpha,16alpha-trihydroxycholestane)

SMILES for NP0034135 (3alpha,12alpha,16alpha-trihydroxycholestane)

INCHI for NP0034135 (3alpha,12alpha,16alpha-trihydroxycholestane)

Structure for NP0034135 (3alpha,12alpha,16alpha-trihydroxycholestane)

3D Structure for NP0034135 (3alpha,12alpha,16alpha-trihydroxycholestane)