Molecule ID: 72551429

IUPAC Name: (3S)-3-hydroxy-5-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-hydroxypropan-2-yl)oxan-2-one

Description: The molecule is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a delta-lactone and a tirucallane triterpenoid.

SMILES: CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C5COC(=O)[C@@](O)(C(C)(C)O)C5)CC[C@]4(C)C3=CC[C@@H]12

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

InChI: InChI=1S/C30H48O5/c1-25(2)22-9-8-21-20(27(22,5)13-12-23(25)31)11-15-28(6)19(10-14-29(21,28)7)18-16-30(34,26(3,4)33)24(32)35-17-18/h8,18-20,22-23,31,33-34H,9-17H2,1-7H3/t18?,19-,20-,22-,23+,27+,28-,29+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 5.9