5-pregnen-3-beta-ol-20-one

• 5-pregnen-3-beta-ol-20-one
• bmse000476 - data

InCHi String:
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/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

canonical SMILES:
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
isomeric SMILES:
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C


PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone



PubChem Substance (SID):   85165262   5056   8143499
PubChem Compound (CID):   8955
KEGG: Compound ID   D00143
CAS Registry IDs:   145-13-1
PDB Chemical Component   PLO
Miscellaneous Databases and IDs:   Sigma-Aldrich P9129_SIGMA   ChEBI CHEBI:16581   LipidMAPS LMST02030088   ZINC ZINC03861150   PDSP Prestwick_859   MMCD cq_01250   MDL MFCD00003628