Molecule ID: 40469870

IUPAC Name: (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate

Description: The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of carnosic acid. The major species at pH 7.3. It is an abietane diterpenoid, a carbotricyclic compound and a monocarboxylic acid anion. It is a conjugate base of a carnosic acid.

SMILES: CC(C)c1cc2c(c(O)c1[O-])[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2

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

InChI: InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/p-1/t14-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 80.6 Ų
- LogP: 5.5