Molecule ID: 70679218

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

Description: The molecule is a triterpenoid obtained by methylation at position 3 of botryococcene with concomitant double bond migration from position 2 to position 1. 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)CC/C=C(\C)CCC(C)C(=C)C

SELFIES: [C][=C][C@@][Branch1][C][C][Branch2][Ring1][=Branch1][/C][=C][/C@H1][Branch1][C][C][C][C][/C][=C][Branch1][C][\C][C][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/C31H52/c1-11-31(10,23-14-19-28(7)20-21-30(9)26(4)5)24-22-29(8)18-13-17-27(6)16-12-15-25(2)3/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-17+,28-19+/t29-,30?,31-/m1/s1

Molecular Properties:
- Polar Surface Area: 0.0 Ų
- LogP: 12.3