Molecule ID: 21145105

IUPAC Name: (3S,4S,5R,9R,10R,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate

Description: The molecule is a steroid acid anion that is the conjugate base of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid, obtained via deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid.

SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C(=O)[O-])[C@H]3CC[C@]12C

SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][C@@H1][C@][Branch1][C][C][Branch2][Ring1][C][C][C][C@H1][Branch1][C][O][C@@][Ring1][Branch2][Branch1][C][C][C][=Branch1][C][=O][O-1][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]

InChI: InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 60.4 Ų
- LogP: 9.0