Molecule ID: 5284074

IUPAC Name: (4R)-4-[(5R,9R,10S,13R,17R)-10,13-dimethyl-2,5,6,7,9,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Description: The molecule is a C24-steroid that is cholanic acid which has been triply dehydrogenated to introduce double bonds at the 3-4, 8-14, and 11-12 positions. It is a steroid acid, a 5beta steroid and a C24-steroid.

SMILES: C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C=CCC[C@]4(C)[C@H]3C=C[C@@]21C

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

InChI: InChI=1S/C24H34O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h4,6,13,15-17,19,21H,5,7-12,14H2,1-3H3,(H,25,26)/t16-,17+,19-,21+,23+,24-/m1/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 5.6