Molecule ID: 11770512

IUPAC Name: 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid

Description: The molecule is a dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5, a methyl substituent at position 7a and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer). It has a role as a bacterial metabolite. It is a diketone, a dioxo monocarboxylic acid and a carbobicyclic compound. It is a conjugate acid of a 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate. It derives from a hydride of a hydrindane.

SMILES: C[C@]12CCC(=O)[C@@H](CCC(=O)O)[C@@H]1CCC2=O

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

InChI: InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/t8-,9-,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 71.4 Ų
- LogP: 0.4