Molecule ID: 14136871

IUPAC Name: (5R,9R,10R,13S,14S,17S)-17-[(1R)-1-[(2S,3S)-3-[(2S)-3,3-dimethyloxiran-2-yl]oxiran-2-yl]ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Description: The molecule is a tirucallane terpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is an epoxide, a cyclic terpene ketone and a tirucallane triterpenoid.

SMILES: C[C@@H]([C@@H]1O[C@@H]1[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C

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

InChI: InChI=1S/C30H46O3/c1-17(23-24(32-23)25-27(4,5)33-25)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25H,10-16H2,1-8H3/t17-,18+,19+,21+,23+,24+,25+,28-,29+,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 42.1 Ų
- LogP: 6.5