Molecule ID: 129626681

IUPAC Name: (3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2H-indeno[5,4-f]quinoline-7-carboxylate

Description: The molecule is a steroid acid anion, that is the conjugate base of pyridinestrone-3-carboxylic acid. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It is a conjugate base of a pyridinestrone-3-carboxylic acid.

SMILES: C[C@]12CC[C@@H]3c4ccc(C(=O)[O-])nc4CC[C@H]3[C@@H]1CCC2=O

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

InChI: InChI=1S/C18H21NO3/c1-18-9-8-10-11(13(18)4-7-16(18)20)2-5-14-12(10)3-6-15(19-14)17(21)22/h3,6,10-11,13H,2,4-5,7-9H2,1H3,(H,21,22)/p-1/t10-,11+,13-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 70.1 Ų
- LogP: 3.2