Molecule ID: 23661416

IUPAC Name: (E)-1-[(1R,5E,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-hydroxy-4-methylpent-2-en-1-one

Description: The molecule is a diterpenoid of the xeniaphyllane type isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a ketone and a tertiary alcohol.

SMILES: C=C1CC/C=C(\C)CC[C@H]2[C@H]1C[C@]2(C)C(=O)/C=C/C(C)(C)O

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

InChI: InChI=1S/C20H30O2/c1-14-7-6-8-15(2)16-13-20(5,17(16)10-9-14)18(21)11-12-19(3,4)22/h7,11-12,16-17,22H,2,6,8-10,13H2,1,3-5H3/b12-11+,14-7+/t16-,17-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 3.2