Molecule ID: 102102474

IUPAC Name: methyl (3R,5S,8S,9S,10R,13R,14R)-3,17-dihydroxy-4,4,8,10,12,13,16-heptamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate

Description: The molecule is a 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3alpha-hydroxy compound. It is a 3alpha-hydroxy steroid, a 15-hydroxy steroid, a 5beta steroid, a meroterpenoid, an enol, a methyl ester, a 17-oxo steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from an andrastin D. It is a conjugate acid of an andrastin E(1-).

SMILES: COC(=O)[C@@]12C(=O)C(C)=C(O)[C@]1(C)C(C)=C[C@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@@]12C

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

InChI: InChI=1S/C26H38O5/c1-14-13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-24(17,6)26(21(30)31-8)20(29)15(2)19(28)25(14,26)7/h13,16-18,27-28H,9-12H2,1-8H3/t16-,17+,18-,23-,24+,25+,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 4.6