11-Ketoetiocholanolone

• 11-Ketoetiocholanolone
• bmse001021 - data
• bmse001032 - data

InCHi String:
InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1

canonical SMILES:
CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4=O)C)O
isomeric SMILES:
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C)O


PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione

PUBCHEM iupac TRADITIONAL NAME
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-quinone

PUBCHEM iupac SYSTEMATIC NAME
(3R,5R,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione



PubChem Substance (SID):   160963340   121391131   44431828
PubChem Compound (CID):   101850
KEGG: Compound ID   C14552
CAS Registry IDs:   739-27-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 739-27-5   MMCD cq_16222   MDL number MFCD00067593   ChemSpider 92021   ZINC ZINC06067790   ChemIDplus 0000739275