Mrv1718005241818352D          

 32 35  0  0  0  0            999 V2000
   -2.8732   -0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958   -1.5647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8732   -1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -0.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4586    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    0.4792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0280   -0.3288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7565   -0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0280    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -1.1607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    0.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291   -1.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.3288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4586   -1.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -0.7256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7278    0.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855    1.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    1.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711    1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    1.5831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3291    1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  1  0  0  0
 23 11  1  0  0  0  0
 12 11  1  0  0  0  0
 11 17  1  6  0  0  0
  8 20  1  0  0  0  0
  7 20  1  0  0  0  0
 23 20  1  0  0  0  0
 25 23  1  0  0  0  0
  5  7  1  0  0  0  0
  7 16  1  1  0  0  0
  1  7  1  0  0  0  0
 13 14  1  0  0  0  0
 31 14  1  0  0  0  0
 14 18  1  6  0  0  0
  8  9  1  0  0  0  0
 13 12  1  0  0  0  0
  6 25  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  3 19  1  1  0  0  0
 20 21  1  6  0  0  0
 31 22  1  6  0  0  0
 23 24  1  1  0  0  0
 30 26  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 32 28  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04540

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
HVYWMOMLDIMFJA-DPAQBDIFSA-N

> <FORMULA>
C27H46O

> <MOLECULAR_WEIGHT>
386.6535

> <EXACT_MASS>
386.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.641441246997644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
7.112889030666665

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
120.61649999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholesterol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04540

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00945

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cholesterol

> <SYNONYMS>
(3β,14β,17α)-cholest-5-en-3-ol; Cholest-5-en-3beta-ol; Cholesterin; Cholesterol

$$$$