Molecule ID: 12311180

IUPAC Name: (1S,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

Description: The molecule is a pimarane diterpenoid resulting from the oxidation of primary alcohol group of 9beta-pimara-7,15-dien-19-ol to the corresponding carboxylic acid. It is a pimarane diterpenoid and a monocarboxylic acid. It is a conjugate acid of a 9beta-pimara-7,15-dien-19-oate.

SMILES: C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)O)C1

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

InChI: InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16-,18-,19-,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 5.3