Molecule ID: 91825647

IUPAC Name: (3aS,7aS)-4-[2-(2,3-dihydroxy-6-methylphenyl)ethyl]-1-hydroxy-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, 4 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 cyclic ketone and a member of catechols.

SMILES: Cc1ccc(O)c(O)c1CCC1C(=O)CC[C@]2(C)C(O)CC[C@@H]12

SELFIES: [C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][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/C19H26O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,17,21-23H,4-6,8-10H2,1-2H3/t13?,14-,17?,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 77.8 Ų
- LogP: 2.8