Molecule ID: 131708297

IUPAC Name: [[(E)-5-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoxy]-oxidophosphoryl] phosphate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of peregrinol diphosphate; major species at pH 7.3. It is a conjugate base of a peregrinol diphosphate.

SMILES: C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CC[C@@]1(O)[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]21C

SELFIES: [C][/C][=Branch2][Ring1][Ring2][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][C][C@@][Branch1][C][O][C@H1][Branch1][C][C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][Branch2][Ring1][=C][C]

InChI: InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)9-13-20(21)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19+,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: 2.8