5-alpha-cholestan-3-one

• 5-alpha-cholestan-3-one
• bmse000489 - data

InCHi String:
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1

canonical SMILES:
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
isomeric SMILES:
CC(C)CCC[C@@H](C)[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 SYSTEMATIC NAME
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
(5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-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):   85165273   44422995   6108
PubChem Compound (CID):   92128
KEGG: Compound ID   C03238
CAS Registry IDs:   566-88-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich C8128_SIGMA   ChEBI CHEBI:17762   ZINC ZINC03860283   ChemSpider 83174   MMCD cq_01957   MDL MFCD00065901