Molecule ID: 53355689

IUPAC Name: (2R)-2-[(2R,3R,4S,5S,9R,10S,13R,14R,17R)-2,3-dihydroxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

Description: The molecule is a steroid acid that is ergosta-7,24(28)-dien-21-oic acid substituted by hydroxy groups at positions 2 and 3 and a methyl group at position 5 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid, a steroid acid and a monocarboxylic acid.

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

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

InChI: InChI=1S/C29H46O4/c1-16(2)17(3)7-8-20(27(32)33)23-12-11-22-19-9-10-21-18(4)26(31)25(30)15-29(21,6)24(19)13-14-28(22,23)5/h9,16,18,20-26,30-31H,3,7-8,10-15H2,1-2,4-6H3,(H,32,33)/t18-,20+,21-,22-,23+,24-,25+,26+,28-,29-/m0/s1

Molecular Properties:
- Polar Surface Area: 77.8 Ų
- LogP: 6.4