Molecule ID: 56677062

IUPAC Name: (5R,9R,10R,13S,14S,17S)-17-[5-hydroxy-5-(2-methylpropanoyl)oxolan-3-yl]-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 triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, a cyclic hemiketal and a tirucallane triterpenoid.

SMILES: CC(C)C(=O)C1(O)CC([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)CO1

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

InChI: InChI=1S/C30H46O4/c1-18(2)25(32)30(33)16-19(17-34-30)20-10-14-29(7)22-8-9-23-26(3,4)24(31)12-13-27(23,5)21(22)11-15-28(20,29)6/h8,18-21,23,33H,9-17H2,1-7H3/t19?,20-,21-,23-,27+,28-,29+,30?/m0/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 5.9