Molecule ID: 70679057

IUPAC Name: (6E,10S,11E,13R,16E)-10-ethenyl-2,3,6,10,13,17,20,21-octamethyldocosa-1,6,11,16,21-pentaene

Description: The molecule is a triterpenoid obtained by methylation at positions 3 and 20 of C30-botryococcene with concomitant double bond migration. It has a role as a metabolite. It derives from a C30 botryococcene.

SMILES: C=C[C@@](C)(/C=C/[C@H](C)CC/C=C(\C)CCC(C)C(=C)C)CC/C=C(\C)CCC(C)C(=C)C

SELFIES: [C][=C][C@@][Branch1][C][C][Branch2][Ring1][=Branch2][/C][=C][/C@H1][Branch1][C][C][C][C][/C][=C][Branch1][C][\C][C][C][C][Branch1][C][C][C][=Branch1][C][=C][C][C][C][/C][=C][Branch1][C][\C][C][C][C][Branch1][C][C][C][=Branch1][C][=C][C]

InChI: InChI=1S/C32H54/c1-12-32(11,23-14-17-28(7)19-21-31(10)26(4)5)24-22-29(8)16-13-15-27(6)18-20-30(9)25(2)3/h12,15,17,22,24,29-31H,1-2,4,13-14,16,18-21,23H2,3,5-11H3/b24-22+,27-15+,28-17+/t29-,30?,31?,32-/m1/s1

Molecular Properties:
- Polar Surface Area: 0.0 Ų
- LogP: 12.9