Molecule ID: 467787

IUPAC Name: [(4aS,9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9-tetrahydrophenanthren-9-yl] acetate

Description: The molecule is an abietane diterpenoid that is the acetate ester of 12-methyl-5-dehydrohorminone. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an abietane diterpenoid, an enol ether, an acetate ester and a member of p-quinones. It derives from a 12-methyl-5-dehydrohorminone.

SMILES: COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C[C@H]2OC(C)=O

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

InChI: InChI=1S/C23H30O5/c1-12(2)16-19(25)17-14(28-13(3)24)11-15-22(4,5)9-8-10-23(15,6)18(17)20(26)21(16)27-7/h11-12,14H,8-10H2,1-7H3/t14-,23+/m1/s1

Molecular Properties:
- Polar Surface Area: 69.7 Ų
- LogP: 4.3