Molecule ID: 21603496

IUPAC Name: (1S,3R,6S,7R,8R,11S,12S,15R,16R)-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Description: The molecule is a pentacyclic triterpenod that is 9beta,19-cyclolanost-24-ene which is substituted by hydroxy groups at the 3beta and 28 positions. It is a pentacyclic triterpenoid, a member of phytosterols and a 3beta-hydroxy-4alpha-hydroxymethyl-4beta-methylsteroid. It derives from a hydride of a lanostane.

SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@@]45C[C@@]35CC[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@H1][C@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][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/C30H50O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h8,21-25,31-32H,7,9-19H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 9.1