Molecule ID: 131801252

IUPAC Name: (2S,4aS,4bR,8S,8aR,10aS)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-4,4b,5,8,8a,9,10,10a-octahydro-2H-phenanthren-3-one

Description: The molecule is a diterpenoid that is ent-cassa-12,15-diene carrying oxo and hydroxy substituents at positions 2 and 3beta respectively. It has a role as a plant metabolite. It is a cyclic terpene ketone, a diterpenoid, a secondary alcohol and a secondary alpha-hydroxy ketone. It derives from a hydride of an ent-cassa-12,15-diene.

SMILES: C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]23C)[C@@H]1C

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

InChI: InChI=1S/C20H30O2/c1-6-13-7-9-15-14(12(13)2)8-10-17-19(3,4)18(22)16(21)11-20(15,17)5/h6-7,12,14-15,17-18,22H,1,8-11H2,2-5H3/t12-,14-,15-,17-,18-,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 4.4