Mrv1652310011600462D          

 36 39  0  0  1  0            999 V2000
    1.6892    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615    7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5985    7.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    7.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692    5.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125    8.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916    7.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4055    7.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846    7.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096    6.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    5.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615    6.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7026    6.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645    7.4712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9760    6.2780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2817    6.0005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3436    6.9566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6407    5.5589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0887    6.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1506    7.1281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7297    6.6136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5715    7.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858    4.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    7.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3166    6.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841    5.8287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7666    5.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    6.3435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1927    4.9458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    6.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  7  1  0  0  0  0
 18  3  1  1  0  0  0
 18  8  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 21 18  1  6  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 24 16  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  4  1  6  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  6  0  0  0
 27 14  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  6  0  0  0
 24 29  1  1  0  0  0
 18 30  1  6  0  0  0
 20 31  1  1  0  0  0
 21 32  1  1  0  0  0
 22 33  1  6  0  0  0
 23 34  1  1  0  0  0
 24 35  1  6  0  0  0
 25 36  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0001496

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@]2([H])[C@@]3([H])[C@]([H])(O)C=C4C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/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/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22-,23+,24-,25-,26+,27-/m1/s1

> <INCHI_KEY>
OYXZMSRRJOYLLO-WIFYNPISSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.663

> <EXACT_MASS>
402.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
50.4295116515563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,9S,10R,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
5.960031693666668

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.197128213956123

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204233421519334

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8269276784512555

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
122.05499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,9S,10R,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001496

> <GENERIC_NAME>
7a-Hydroxycholesterol

> <SYNONYMS>
7 alpha-Hydroxycholesterol; 7-a-Hydroxycholesterol; 7-alpha-hydroxycholesterol; 7alpha-Hydroxycholesterol; Cholest-5-ene-3beta,7alpha-diol

$$$$