[2-({2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

• ChemBase ID: 133015
• Molecular Formular: C44H80NO8P
• Molecular Mass: 782.081661
• Monoisotopic Mass: 781.56215516
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
• InChIKey: FVXDQWZBHIXIEJ-ZPPAUJSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium
• IUPAC Traditional name: dilinoleoyllecithin
• Synonyms: (7R,18Z,21Z)-4-Hydroxy-N,N,N-trimethyl-10-oxo-7-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]-3,5,9-trioxa-4-phosphaheptacosa-18,21-dien-1-aminium 4-oxide, inner salt; 1,2-Dilinoleoyl-sn-3-glycerophosphorylcholine; L-α-Dilinoleoyl phosphatidylcholine; L-Dilinoleoyllecithin; PC(18:2(9Z,12Z)/18:2(9Z,12Z)); 1,2-Dilinoleoyl-sn-glycero-3-phosphocholine; 1,2-二(顺式-9,12-十八二烯酰基)-sn-甘油-3-磷酸胆碱; 1,2-二亚油酰基-3-sn-磷脂酰胆碱; 二亚油酰基-L-α-磷脂酰胆碱; 1,2-二亚油酰基-sn-甘油-3-磷酸胆碱

Database IDs

• CAS Number: 998-06-1
• EC Number: 213-647-0
• MDL Number: MFCD00135289
• Beilstein Number: 5212188
• PubChem SID: 24898112; 162227292
• PubChem CID: 6440944

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.467888
• LogD (pH = 7.4): 10.467984
• Log P: 8.444385
• Molar Refractivity: 238.7355 cm^3
• Polarizability: 88.782486 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: lyophilized powder

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% (TLC)

DETAILS

Sigma Aldrich - P0537

包装
在氩气下包装。