Molecule ID: 70697760

IUPAC Name: (3R)-5-[(1R,3R,4aS,8aS)-3-hydroperoxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol

Description: The molecule is a labdane diterpenoid that is labda-8(17),14-diene substituted by a (R)-hydroxy group at position 13 and an alpha-hydroperoxy group at position 7. Isolated from the aerial parts of Aster spathulifolius, it exhibits moderate cytotoxicity against human cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a labdane diterpenoid, a peroxol and a tertiary alcohol.

SMILES: C=C[C@](C)(O)CC[C@H]1C(=C)[C@H](OO)C[C@H]2C(C)(C)CCC[C@]12C

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

InChI: InChI=1S/C20H34O3/c1-7-19(5,21)12-9-15-14(2)16(23-22)13-17-18(3,4)10-8-11-20(15,17)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16+,17-,19-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 49.7 Ų
- LogP: 4.5