Molecule ID: 21582644

IUPAC Name: (3bR,5aR,6S,9aR,9bR)-3b,6,9a-trimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[2,1-e][2]benzofuran-6-carboxylic acid

Description: The molecule is a tetracyclic diterpenoid that is 3b,4,5,5a,6,7,8,9,9a,9b,10,11-dodecahydrophenanthro[1,2-c]furan substituted by methyl groups at positions 3b, 6 and 9 and a carboxy group at position 6. Isolated from Spongia, it exhibits inhibitory activity against androgen receptor. It has a role as a metabolite and an androgen antagonist. It is a tetracyclic diterpenoid, a monocarboxylic acid and a cyclic ether.

SMILES: C[C@]12CCC[C@](C)(C(=O)O)[C@@H]1CC[C@@]1(C)c3cocc3CC[C@H]21

SELFIES: [C][C@][C][C][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][#Branch2][C][C][C@@][Branch1][C][C][C][=C][O][C][=C][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][Ring1][#Branch2]

InChI: InChI=1S/C20H28O3/c1-18-10-7-16-19(2,8-4-9-20(16,3)17(21)22)15(18)6-5-13-11-23-12-14(13)18/h11-12,15-16H,4-10H2,1-3H3,(H,21,22)/t15-,16+,18-,19+,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 50.4 Ų
- LogP: 5.3