Molecule ID: 71296176

IUPAC Name: (1S,4aR,4bR,7R,8aS,10aR)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one

Description: The molecule is a diterpenoid that is the 3alpha-hydroxy-11-oxo derivative of ent-cassa-12,15-diene. It is a diterpenoid, an enone and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.

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

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

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

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 4.3