sodium (2S)-2-amino-3-({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoate

• ChemBase ID: 155516
• Molecular Formular: C38H73NNaO10P
• Molecular Mass: 757.950451
• Monoisotopic Mass: 757.48697845
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)[O-])N)OC(=O)CCCCCCCCCCCCCCC.[Na+]
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OC[C@@H](C(=O)[O-])N)O.[Na+]
• InChI: InChI=1S/C38H74NO10P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45);/q;+1/p-1/t34-,35+;/m1./s1
• InChIKey: GTLXLANTBWYXGW-CEGNZRHUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-2-amino-3-({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoate
• IUPAC Traditional name: sodium (2S)-2-amino-3-{[(2R)-2,3-bis(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoate
• Synonyms: L-α-Phosphatidyl-L-serine, dipalmitoyl sodium salt; 1,2-Dipalmitoyl-sn-glycero-3-phospho-L-serine sodium salt

Database IDs

• CAS Number: 40290-42-4
• MDL Number: MFCD00466991
• PubChem SID: 162249654; 24898170
• PubChem CID: 71312148

CALCULATED PROPERTIES

• Acid pKa: 1.468034
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 6.7876263
• LogD (pH = 7.4): 6.5121617
• Log P: 9.493506
• Molar Refractivity: 207.6709 cm^3
• Polarizability: 79.31976 Å^3
• Polar Surface Area: 174.51 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%
• Linear Formula: C38H73NO10PNa