Molecule ID: 56666806

IUPAC Name: (5S,6R)-5-hydroxy-6-[(3S,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]-2-methylhept-2-en-4-one

Description: The molecule is a tirucallane triterpenoid that is tirucalla-7,24-diene substituted by hydroxy groups at positions 3 and 22 and an oxo group at position 23. It has been isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a secondary alpha-hydroxy ketone.

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

SELFIES: [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][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@@H1][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/C30H48O3/c1-18(2)17-23(31)26(33)19(3)20-11-15-30(8)22-9-10-24-27(4,5)25(32)13-14-28(24,6)21(22)12-16-29(20,30)7/h9,17,19-21,24-26,32-33H,10-16H2,1-8H3/t19-,20+,21+,24+,25+,26+,28-,29+,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 7.3