Molecule ID: 50994389

IUPAC Name: (1R,8R,9S,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Description: The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanost-5-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 1. It has a role as a plant metabolite. It is a cyclic terpene ketone, a secondary alcohol, a tirucallane triterpenoid and a 3-oxo-Delta(5)-steroid.

SMILES: CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4C(C)(C)C(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]12C

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

InChI: InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-14-16-29(7)22-12-13-24-27(4,5)25(31)18-26(32)30(24,8)23(22)15-17-28(21,29)6/h13,19-23,26,32H,9-12,14-18H2,1-8H3/t20-,21-,22+,23-,26+,28-,29+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 8.5