Molecule ID: 102330427

IUPAC Name: [(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate

Description: The molecule is a triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a monophosphate group. It is a triterpenoid and a triterpenyl phosphate.

SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H]1[C@H](COP(=O)(O)O)[C@@]1(C)CC/C=C(\C)CCC=C(C)C

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

InChI: InChI=1S/C30H51O4P/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-34-35(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 9.0