HMDB04026.mol
  Mrv0541 02231219512D          

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M  END
> <DATABASE_ID>
BMDB0004026

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1

> <INCHI_KEY>
MOIQRAOBRXUWGN-WPWXJNKXSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.477

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.84067222316535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1-[(1S,2R,5S,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]ethan-1-one

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.764110406666668

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.20428950550382

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864726507378414

> <JCHEM_PKA_STRONGEST_BASIC>
-1.397243649624536

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
95.45889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21-hydroxypregnenolone

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004026

> <GENERIC_NAME>
21-Hydroxypregnenolone

> <SYNONYMS>
(3b)-3,21-dihydroxy-Pregn-5-en-20-one; 21-hydroxypregnenolone; 3b,21-Dihydroxy-5-pregnen-20-one; 3b,21-dihydroxy-Pregn-5-en-20-one; 5-Pregnen-3.beta.,21-diol-20-one; 5-Pregnen-3b,21-diol-20-one; 5-Pregnen-3beta,21-diol-20-one; Oprea1_642453; Pregn-5-ene-3b,21-diol-20-one

$$$$