Molecule ID: 129626671

IUPAC Name: (Z,4Z)-4-[(3aS,5aS,9aS,9bS)-3a-methyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-ylidene]-2-hydroxybut-2-enoic acid

Description: The molecule is an oxo seco-steroid that is a meta-cleavage metabolite in the estrogen degradation pathway; an unstable precursor to pyridinestrone acid. It has a role as a bacterial metabolite. It is a hydroxy seco-steroid, an oxo seco-steroid and a steroid acid. It is a conjugate acid of a (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oate.

SMILES: C[C@]12CC[C@@H]3/C(=C/C=C(\O)C(=O)O)C(=O)CC[C@H]3[C@@H]1CCC2=O

SELFIES: [C][C@][C][C][C@@H1][/C][=Branch1][N][=C][/C][=C][Branch1][C][\O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][C][C@H1][Ring1][=C][C@@H1][Ring2][Ring1][C][C][C][C][Ring2][Ring1][Branch1][=O]

InChI: InChI=1S/C18H22O5/c1-18-9-8-10-11(13(18)4-7-16(18)21)2-5-14(19)12(10)3-6-15(20)17(22)23/h3,6,10-11,13,20H,2,4-5,7-9H2,1H3,(H,22,23)/b12-3-,15-6-/t10-,11+,13-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 91.7 Ų
- LogP: 1.8