Molecule ID: 132274110

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

Description: The molecule is a phytocassane that is (+)-phytocassane C which has been substituted with an additional hydroxy group at the 2alpha position. It is a triol and a phytocassane.

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

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

InChI: InChI=1S/C20H30O4/c1-6-11-9-13(21)15-12(10(11)2)7-8-14-19(3,4)17(23)16(22)18(24)20(14,15)5/h6,9-10,12,14-18,22-24H,1,7-8H2,2-5H3/t10-,12-,14-,15+,16+,17-,18+,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 77.8 Ų
- LogP: 2.4