Molecule ID: 50994305

IUPAC Name: (5S,9S,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-1-one

Description: The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-2,7-dien-1-one substituted by an oxo group at position 1. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone and an enone.

SMILES: CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C=CC(=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][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]

InChI: InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23-12-13-25-27(4,5)17-16-26(31)30(25,8)24(23)15-19-28(22,29)6/h12,16-17,20-22,24-25H,9-11,13-15,18-19H2,1-8H3/t21-,22-,24-,25-,28-,29+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 17.1 Ų
- LogP: 9.5