[(2S)-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]phosphonic acid

• ChemBase ID: 3082
• Molecular Formular: C43H89O6P
• Molecular Mass: 733.136921
• Monoisotopic Mass: 732.6396772
• SMILES: CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@@H](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)(O)O)OCC[C@@H](CCC[C@H](CCC[C@@H](CCCC(C)C)C)C)C
• InChI: InChI=1S/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/t37-,38+,39+,40-,41-,42+,43-/m0/s1
• InChIKey: UKQGAMWGTOTQPC-NARORWSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]phosphonic acid
• IUPAC Traditional name: (2S)-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propoxyphosphonic acid
• Synonyms: 1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycero-3-Phosphate

Database IDs

• PubChem SID: 46509103; 160966526
• PubChem CID: 46936662

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2468324
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 12.499146
• LogD (pH = 7.4): 11.426147
• Log P: 14.937272
• Molar Refractivity: 215.4514 cm^3
• Polarizability: 86.157196 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 9.73
• LOG S: -7.16
• Solubility (Water): 5.11e-05 g/l

DETAILS

DrugBank - DB03402

Drug information: experimental