(3S,7R,11S)-1-[(2R)-3-{[(R)-((2S)-3-(hydrogen phosphonatooxy)-2-hydroxypropyl phosphonato)]oxy}-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-3,7,11,15-tetramethylhexadecane

• ChemBase ID: 2039
• Molecular Formular: C46H94O11P2--
• Molecular Mass: 885.179482
• Monoisotopic Mass: 884.62713709
• SMILES: CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@H](COP(=O)([O-])OC[C@@H](O)COP(=O)(O)[O-])OCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C
• Canonical SMILES: C[C@@H](CCC[C@@H](CCC[C@H](CCCC(C)C)C)C)CCOC[C@H](COP(=O)(OC[C@H](COP(=O)(O)[O-])O)[O-])OCC[C@@H](CCC[C@H](CCC[C@@H](CCCC(C)C)C)C)C
• 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
• InChIKey: TZXJQSKPTCRGCA-UBSVREFJSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7R,11S)-1-[(2R)-3-{[(R)-((2S)-3-(hydrogen phosphonatooxy)-2-hydroxypropyl phosphonato)]oxy}-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-3,7,11,15-tetramethylhexadecane
• IUPAC Traditional name: (3S,7R,11S)-1-[(2R)-3-{[(R)-((2S)-3-(hydrogen phosphonatooxy)-2-hydroxypropyl phosphonato)]oxy}-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-3,7,11,15-tetramethylhexadecane
• Synonyms: 2,3-Di-O-Phytanly-3-Sn-Glycero-1-Phosphoryl-3'-Sn-Glycerol-1'-Phosphate

Database IDs

• PubChem SID: 46506621; 160965494
• PubChem CID: 46936336

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.354939
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 9.114727
• LogD (pH = 7.4): 8.207355
• Log P: 13.871229
• Molar Refractivity: 240.818 cm^3
• Polarizability: 97.21021 Å^3
• Polar Surface Area: 166.87 Å^2
• Rotatable Bonds: 42
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 7.77
• LOG S: -6.52
• Solubility (Water): 2.79e-04 g/l

DETAILS

DrugBank - DB02293

Drug information: experimental