Molecule ID: 131801250

IUPAC Name: (2S,3R,4aS,4bR,8S,8aR,10aS)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthrene-2,3-diol

Description: The molecule is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogens at positions 2beta and 3beta have been replaced by hydroxy groups. It has a role as a plant metabolite. It is a diterpenoid, a secondary alcohol and a diol. 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@H](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@H1][Branch1][C][O][C][C@@][Ring1][=C][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Ring1][C]

InChI: InChI=1S/C20H32O2/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/h6-7,12,14-18,21-22H,1,8-11H2,2-5H3/t12-,14-,15-,16-,17-,18-,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 4.4