Product Name
4-Cholesten-3-one
Category
Steroidal Compounds
Synonyms
3-Keto-4-cholestene
IUPAC 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
Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
InChI
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
InChI Key
NYOXRYYXRWJDKP-GYKMGIIDSA-N
Appearance
White to off-white solid
Defined Atom Stereocenter Count
7
Hydrogen Bond Acceptor Count
1
Hydrogen Bond Donor Count
0
Isomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
Monoisotopic Mass
384.339216023
Stability
Stable. Incompatible with strong oxidizing agents.
Topological Polar Surface Area
17.1 Ų