[(2R)-2,3-bis(octadecanoyloxy)propoxy](2-{[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-6-oxohexyl]amino}ethoxy)phosphinic acid

• ChemBase ID: 153402
• Molecular Formular: C51H93N2O11P
• Molecular Mass: 941.264681
• Monoisotopic Mass: 940.65169844
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNCCCCCC(=O)N1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCNCCCCCC(=O)N1C(=O)C=CC1=O)O
• InChI: InChI=1S/C51H93N2O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-50(57)61-44-46(64-51(58)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)45-63-65(59,60)62-43-42-52-41-35-31-32-36-47(54)53-48(55)39-40-49(53)56/h39-40,46,52H,3-38,41-45H2,1-2H3,(H,59,60)/t46-/m1/s1
• InChIKey: YLRAHZDAUIKOCE-YACUFSJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-2,3-bis(octadecanoyloxy)propoxy](2-{[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-6-oxohexyl]amino}ethoxy)phosphinic acid
• IUPAC Traditional name: (2R)-2,3-bis(octadecanoyloxy)propoxy(2-{[6-(2,5-dioxopyrrol-1-yl)-6-oxohexyl]amino}ethoxy)phosphinic acid
• Synonyms: 1,2-Distearoyl-sn-glycero-3-phosphorylethanolaminocaproylmaleimide

Database IDs

• CAS Number: 155773-68-5
• MDL Number: MFCD00214277
• PubChem SID: 162247541
• PubChem CID: 71311658

CALCULATED PROPERTIES

• Acid pKa: 1.8561767
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 12.921681
• LogD (pH = 7.4): 12.921285
• Log P: 12.921735
• Molar Refractivity: 259.1971 cm^3
• Polarizability: 103.22485 Å^3
• Polar Surface Area: 174.84 Å^2
• Rotatable Bonds: 50
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C51H93N2O11P