Molecule ID: 86289630

IUPAC Name: (6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

Description: The molecule is a cholestanoid that is (5alpha)-cholestan-26-oic acid in which the hydrogens at position 3 are replaced by an oxo group. It is a cholestanoid, a member of dafachronic acids and a 3-oxo-5alpha-steroid.

SMILES: CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O

SELFIES: [C][C][Branch2][Ring2][=Branch2][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17-19,21-24H,5-16H2,1-4H3,(H,29,30)/t17-,18?,19+,21+,22-,23+,24+,26+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 7.5