Molecule ID: 51041309

IUPAC Name: (1S,3R,7R,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

Description: The molecule is a pentacyclic triterpenoid that is 9beta,19-cyclolanostane substituted by an oxo group at position 3 and hydroxy groups at positions 7, 23R*, 24S*, 25 and 28. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a pentol, a cyclic terpene ketone, a pentacyclic triterpenoid, a 3-oxo-5alpha-steroid and a 4alpha-hydroxymethyl steroid. It derives from a hydride of a cycloartane.

SMILES: C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@@]5(CCC(=O)[C@@]4(C)CO)C[C@@]35CC[C@]12C

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

InChI: InChI=1S/C30H50O6/c1-17(13-20(33)24(35)25(2,3)36)18-7-9-28(6)23-19(32)14-21-26(4,16-31)22(34)8-10-29(21)15-30(23,29)12-11-27(18,28)5/h17-21,23-24,31-33,35-36H,7-16H2,1-6H3/t17-,18-,19+,20-,21+,23+,24+,26+,27-,28+,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 4.0