HMDB03990.mol
  Mrv0541 02231219512D          

 33 36  0  0  0  0            999 V2000
   -3.4141   -1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -2.1801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6996   -2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -2.1801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9852   -1.3551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6996   -0.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -2.5926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5562   -2.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -1.3551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2707   -0.9426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1582   -0.9426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1582   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5562    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429    0.1373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1978    0.9220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2445    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -3.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -2.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -3.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -1.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -1.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286    3.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
  5 21  1  1  0  0  0
  7 22  1  1  0  0  0
  2 23  1  1  0  0  0
  4 24  1  6  0  0  0
 10 25  1  6  0  0  0
 18 26  1  6  0  0  0
 11 27  1  6  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1

> <INCHI_KEY>
YMMFNKXZULYSOQ-RUXQDQFYSA-N

> <FORMULA>
C27H48O3

> <MOLECULAR_WEIGHT>
420.6682

> <EXACT_MASS>
420.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.697384889840905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,7,8-triol

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.211471134

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.715005071511072

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28748790470204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728020209621212

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
122.61249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholestane-3β,5α,6β-triol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0087116

> <GENERIC_NAME>
3b,5a,6b-Cholestanetriol

$$$$