Molecule ID: 10308439

IUPAC Name: (3aS,7aS)-1-hydroxy-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

Description: The molecule is a seco-androstane that is 9,10-secoandrostane which is substituted by hydroxy groups at position 3 and 17 and an oxo group at position 9 and in which the A-ring is aromatic. It has a role as a bacterial metabolite. It is a seco-androstane, a hydroxytoluene and a cyclic ketone.

SMILES: Cc1ccc(O)cc1CCC1C(=O)CC[C@]2(C)C(O)CC[C@@H]12

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

InChI: InChI=1S/C19H26O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,18,20,22H,4,6-10H2,1-2H3/t15?,16-,18?,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 3.2