Mrv0541 02231220552D          
 
 34 37  0  0  1  0            999 V2000
   11.4877   -8.0457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7732   -8.4581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4877   -7.2210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9168   -8.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621   -8.0457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7696   -9.2828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2094   -6.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7732   -6.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4841   -6.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9168   -7.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3405   -8.4581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0621   -7.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621   -9.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2094   -5.9838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3405   -9.2828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6296   -8.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3334   -7.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382   -5.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8178   -5.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296   -9.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9150   -8.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6670   -5.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9150   -9.2828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3957   -5.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1934   -9.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1281   -5.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8567   -5.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1245   -6.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5267   -8.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7661   -7.6333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550   -8.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1123   -6.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3361  -10.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5062   -9.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 15  1  0  0  0  0
 21 23  1  0  0  0  0
  1 29  1  6  0  0  0
  2 30  1  1  0  0  0
  5 31  1  6  0  0  0
  7 32  1  6  0  0  0
 15 33  1  1  0  0  0
  1  2  1  0  0  0  0
  6 34  1  6  0  0  0
  1  3  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB024140

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1

> <INCHI_KEY>
APYVEUGLZHAHDJ-TVRYRFOISA-N

> <FORMULA>
C27H48O2

> <MOLECULAR_WEIGHT>
404.6688

> <EXACT_MASS>
404.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.58902382934349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
6.209703715000002

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296339908541825

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5356602821376611

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
121.35899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5β-cholestane-3α,7α-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024140

> <GENERIC_NAME>
3a,7a-Dihydroxy-5b-cholestane

$$$$