2,3-Di-O-Phytanly-3-Sn-Glycero-1-Phosphoryl-3′-Sn-Glycerol-1′-Phosphate

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Acyclic diterpenoids

Organic compounds

Lipids and lipid-like molecules

Prenol lipids

Diterpenoids

Calculated Property

kind Value Source
logP 7.77 ALOGPS
logS -6.5 ALOGPS
Water Solubility 2.79e-04 g/l ALOGPS
logP 13.87 ChemAxon
IUPAC Name (3S,7R,11S)-1-[(2R)-3-{[(2S)-3-(hydrogen phosphonatooxy)-2-hydroxypropyl phosphonato]oxy}-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-3,7,11,15-tetramethylhexadecane ChemAxon
Traditional IUPAC Name (3S,7R,11S)-1-[(2R)-3-{[(2S)-3-(hydrogen phosphonatooxy)-2-hydroxypropyl phosphonato]oxy}-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-3,7,11,15-tetramethylhexadecane ChemAxon
Molecular Weight 885.1795 ChemAxon
Monoisotopic Weight 884.627136874 ChemAxon
SMILES CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@H](CO[P@]([O-])(=O)OC[C@@H](O)CO[P@](O)([O-])=O)OCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C ChemAxon
Molecular Formula C46H94O11P2 ChemAxon
InChI InChI=1S/C46H96O11P2/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-53-35-46(36-57-59(51,52)56-34-45(47)33-55-58(48,49)50)54-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-47H,11-36H2,1-10H3,(H,51,52)(H2,48,49,50)/p-2/t39-,40+,41+,42-,43-,44+,45-,46+/m0/s1 ChemAxon
InChIKey InChIKey=TZXJQSKPTCRGCA-UBSVREFJSA-L ChemAxon
Polar Surface Area (PSA) 166.87 ChemAxon
Refractivity 240.82 ChemAxon
Polarizability 106.6 ChemAxon
Rotatable Bond Count 42 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 1.35 ChemAxon
pKa (strongest basic) -3.4 ChemAxon
Physiological Charge -3 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon