Mrv1909 02072023362D          

 33 36  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   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958   -1.5646    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
   -2.1735   -1.5646    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
   -2.1735   -0.7255    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    0.8992    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
    0.7566   -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
    0.7566    0.7356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0280    1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    0.0829    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
    1.4797    1.1401    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
    0.0421    1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -0.7255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7278    0.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -1.5646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0131   -1.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    1.5830    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    1.5830    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
    4.3291    1.9955    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
    0.7566    1.5830    0.0000 C   0  0  2  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
 33 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
 33 22  1  6  0  0  0
 23 24  1  1  0  0  0
 25 26  1  1  0  0  0
 32 27  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04706

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(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)[C@H](C)CCCC(C)C

> <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-KGZHIOMZSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.6529

> <EXACT_MASS>
402.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3810757154189291e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
51.11680656757628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,3bS,4R,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]phenanthrene-4,7-diol

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
5.960031693666668

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.197128213956123

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204233421519334

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8269276784512556

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
122.05499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-threoninol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04706

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7beta-hydroxycholesterol

> <SYNONYMS>
(3β,7β)-cholest-5-ene-3,7-diol; 7β-hydroxycholesterol

$$$$