Molecule ID: 12302582

IUPAC Name: (1R,2R,5S,8R,9R,10R,13R,14R,15S,16R,18R)-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid

Description: The molecule is a steroid acid isolated from the roots of Breynia fruticosa. It is a steroid acid, a dicarboxylic acid and a 3alpha-hydroxy steroid.

SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C(=O)O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

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

InChI: InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18+,19-,20-,21+,22-,23+,27+,28+,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 94.8 Ų
- LogP: 7.6