bmse000519 (+)-4-cholesten-3-one at BMRB

(+)-4-cholesten-3-one

Cholestenone; 3-Oxo-4-cholestene; 4-Cholesten-3-one; 3-Keto-4-cholestene; 3-Oxocholest-4-ene; Cholest-4-en-3-one; Cholesterone; delta(sup 4)-Cholestenone

Molecular Formula: C27 H44 O
Natural Isotopic Abundance Mass: 384.63766
Mono-Isotopic Molecular Masses: C12N14: 384.3392160345; C13N14: 411.4297966551; C12N15: 384.3392160345; C13N15: 411.4297966551

(+)-4-cholesten-3-one

InCHi String:
InChI=1S/C27H44O/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/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

canonical SMILES:
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
isomeric SMILES:
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

PubChem Substance (SID):   85165300   8144985   668230
PubChem Compound (CID):   91477
KEGG: Compound ID   C00599
CAS Registry IDs:   80868-58-2   601-57-0
PDB Chemical Component   K2B
Miscellaneous Databases and IDs:   Sigma-Aldrich 26720_FLUKA   ChEBI CHEBI:16175   ZINC ZINC03861362   ChemIDplus 000601570   ChemSpider 82602   EINECS 210-005-1   MMCD cq_00424   MDL MFCD00003663

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.