Molecule ID: 51041311

IUPAC Name: (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

Description: The molecule is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-24-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 23. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a diol, a pentacyclic triterpenoid, a cyclic terpene ketone and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.

SMILES: CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C

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

InChI: InChI=1S/C30H48O3/c1-18(2)14-20(31)15-19(3)21-8-10-28(7)25-22(32)16-23-26(4,5)24(33)9-11-29(23)17-30(25,29)13-12-27(21,28)6/h14,19-23,25,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21-,22+,23+,25+,27-,28+,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 6.8