5-alpha-pregnane-3,20-dione(allo)

• 5-alpha-pregnane-3,20-dione(allo)
• bmse000490 - 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/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1

canonical SMILES:
CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
isomeric SMILES:
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C


PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

PUBCHEM iupac SYSTEMATIC NAME
(5S,8R,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one



PubChem Substance (SID):   85165274   6456   81418
PubChem Compound (CID):   92810
KEGG: Compound ID   C03681
CAS Registry IDs:   566-65-4
PDB Chemical Component   CI2
Miscellaneous Databases and IDs:   Sigma-Aldrich P7754_SIGMA   ChEBI CHEBI:28952   ChemSpider 83782   DTP/NCI 18319   MMCD cq_02185   MDL MFCD00067132