Mrv1909 02072023352D          

 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  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
    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
    0.7566    1.5830    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
    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
    4.3291    1.1706    0.0000 O   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
 29 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
 29 22  1  6  0  0  0
 23 24  1  1  0  0  0
 28 26  1  0  0  0  0
 31 26  1  0  0  0  0
 32 31  1  0  0  0  0
 27 32  1  0  0  0  0
 30 32  1  0  0  0  0
 28 29  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04705

> <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)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <INCHI_KEY>
INBGSXNNRGWLJU-ZHHJOTBYSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.6529

> <EXACT_MASS>
402.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1891027764819373e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
51.11100506322297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
5.641774345666667

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5307684666132

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0189696786971738

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
122.45259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-threoninol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04705

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
25-Hydroxycholesterol

> <SYNONYMS>
5-Cholestene-3beta,25-diol; Cholest-5-ene-3beta,25-diol

$$$$