Molecule ID: 137333846

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

Description: The molecule is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 9beta-9,19-cyclolanost-24-ene-3beta,28-diol in which the hydroxy group at position 28 has been oxidised to the corresponding aldehyde. It is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid and a pentacyclic triterpenoid. It derives from a 9beta-9,19-cyclolanost-24-ene-3beta,28-diol.

SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C=O)[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/C30H48O2/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/h8,19,21-25,32H,7,9-18H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 9.0