HMDB03759.mol
  Mrv0541 02231219472D          

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M  END
> <DATABASE_ID>
BMDB0003759

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
XMRPGKVKISIQBV-BJMCWZGWSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.4776

> <EXACT_MASS>
316.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.861887083896086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.194438735666669

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.343395658319462

> <JCHEM_PKA_STRONGEST_BASIC>
-7.053949180108259

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
91.87859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5a-pregnane-3,20-dione

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0003759

> <GENERIC_NAME>
5a-Pregnane-3,20-dione

> <SYNONYMS>
3,20-Allopregnanedione; 3,20-Dioxo-5a-pregnane; 3,20-Dioxo-5alpha-pregnane; 5-alpha-Dihydroprogesterone; 5-alpha-Pregnane-3,20-dione; 5a-Dihydroprogesterone; 5a-Pregnan-3,20-dione; 5a-Pregnane-3,20-dione; 5alpha-Dihydroprogesterone; 5alpha-pregnan-3,20-dione; 5alpha-Pregnane-3,20-dione; 5b-Pregnane-3,20-dione; 5beta-Pregnane-3,20-dione; Allopregnan-3,20-dione; Pregnane-3,20-dione

$$$$