Molecule ID: 129626741

IUPAC Name: [(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate

Description: The molecule is a diterpenyl phosphate that is the O-diphospho derivative of (-)-kolavenol It has a role as a plant metabolite. It is a diterpenyl phosphate and a member of octahydronaphthalenes. It is a conjugate acid of a (-)-kolavenyl diphosphate(3-). It is an enantiomer of a (+)-kolavenyl diphosphate.

SMILES: CC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/COP(=O)(O)OP(=O)(O)O)[C@H](C)CC[C@@]12C

SELFIES: [C][C][=C][C][C][C@@H1][C@@][Branch1][C][C][Branch2][Ring1][#Branch2][C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][C][C][C][C@@][Ring2][Ring1][O][Ring2][Ring1][#Branch1][C]

InChI: InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,19+,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 3.8