Molecule ID: 24883451

IUPAC Name: [(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate

Description: The molecule is a diterpenyl phosphate that is the O-diphospho derivative of tuberculosinol. It derives from a tuberculosinol. It is a conjugate acid of a tuberculosinyl diphosphate(3-).

SMILES: C/C(=C\COP(=O)(O)OP(=O)(O)O)CC[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C

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

InChI: InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1

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