Molecule ID: 10502865

IUPAC Name: [(1S,4R,6S,8S,9S,10S,11S,13S)-6-acetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Description: The molecule is an ent-kaurane diterpenoid that is ent-kaur-16-ene substituted by an alpha-hydroxy group at position 1, beta-acetoxy groups at positions 3 and 6a and oxo groups at positions 11 and 15. Isolated from Isodon excisus and Rabdosia inflexa,it acts as an aromatase inhibitor. It has a role as a metabolite and an EC 1.14.14.14 (aromatase) inhibitor. It is an ent-kaurane diterpenoid, an acetate ester, a cyclic ketone, a bridged compound and a secondary alcohol.

SMILES: C=C1C(=O)[C@@]23CC(=O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1C3

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

InChI: InChI=1S/C24H32O7/c1-11-14-7-16(30-12(2)25)20-23(6)17(28)8-18(31-13(3)26)22(4,5)19(23)15(27)10-24(20,9-14)21(11)29/h14,16-20,28H,1,7-10H2,2-6H3/t14-,16+,17+,18+,19-,20+,23-,24+/m1/s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 1.8