(1S)-1-{[3,5-bis({[1,3-bis(acetyloxy)propan-2-yl]carbamoyl})-2,4,6-triiodophenyl]carbamoyl}ethyl acetate

• ChemBase编号: 176268
• 分子式: C27H32I3N3O13
• 平均质量: 987.26869
• 单一同位素质量: 986.9069321
• SMILES: c1(c(c(c(c(c1I)C(=O)NC(COC(=O)C)COC(=O)C)I)NC(=O)[C@H](C)OC(=O)C)I)C(=O)NC(COC(=O)C)COC(=O)C
• Canonical SMILES: CC(=O)O[C@H](C(=O)Nc1c(I)c(C(=O)NC(COC(=O)C)COC(=O)C)c(c(c1I)C(=O)NC(COC(=O)C)COC(=O)C)I)C
• InChI: InChI=1S/C27H32I3N3O13/c1-11(46-16(6)38)25(39)33-24-22(29)19(26(40)31-17(7-42-12(2)34)8-43-13(3)35)21(28)20(23(24)30)27(41)32-18(9-44-14(4)36)10-45-15(5)37/h11,17-18H,7-10H2,1-6H3,(H,31,40)(H,32,41)(H,33,39)/t11-/m0/s1
• InChIKey: HTWGNAGGXTUGOV-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-{[3,5-bis({[1,3-bis(acetyloxy)propan-2-yl]carbamoyl})-2,4,6-triiodophenyl]carbamoyl}ethyl acetate
• IUPAC传统名: (1S)-1-{[3,5-bis({[1,3-bis(acetyloxy)propan-2-yl]carbamoyl})-2,4,6-triiodophenyl]carbamoyl}ethyl acetate
• 别名: Penta-O-acetyliopamidol; N1,N3-Bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5-[[(2S)-2-(acetyloxy)-1-oxopropyl]amino]-2,4,6-triiodo-1,3-benzenedicarboxamide; Penta-O-acetyl Iopamidol

登记号

• CAS号: 289890-55-7
• PubChem SID: 164232178
• PubChem CID: 11263180

理论计算性质

• Acid pKa: 10.988554
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.4626904
• LogD (pH = 7.4): 1.4625863
• Log P: 1.4626917
• 摩尔折射率: 185.4219 cm^3
• 极化性: 72.702934 Å^3
• 极化表面积: 218.8 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - P227000

Protected Iopamidol.