14-methyl-16-({14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaen-16-yl}amino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione; tris(acetic acid)

• ChemBase编号: 185623
• 分子式: C40H33N3O10
• 平均质量: 715.70412
• 单一同位素质量: 715.21659427
• SMILES: c1(c2c3c(n(c1=O)C)cccc3c(=O)c1c2cccc1)Nc1c2c3c(n(c1=O)C)cccc3c(=O)c1c2cccc1.C(=O)(O)C.C(=O)(O)C.C(=O)(O)C
• Canonical SMILES: Cn1c(=O)c(Nc2c(=O)n(C)c3c4c2c2ccccc2c(=O)c4ccc3)c2c3c1cccc3c(=O)c1c2cccc1.CC(=O)O.CC(=O)O.CC(=O)O
• InChI: InChI=1S/C34H21N3O4.3C2H4O2/c1-36-23-15-7-13-21-25(23)27(17-9-3-5-11-19(17)31(21)38)29(33(36)40)35-30-28-18-10-4-6-12-20(18)32(39)22-14-8-16-24(26(22)28)37(2)34(30)41;3*1-2(3)4/h3-16,35H,1-2H3;3*1H3,(H,3,4)
• InChIKey: VWAIGFCJFBXWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-methyl-16-({14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaen-16-yl}amino)-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione; tris(acetic acid)
• IUPAC传统名: 14-methyl-16-({14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaen-16-yl}amino)-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione; tris(acetic acid)

登记号

• PubChem SID: 164241533
• PubChem CID: 44656786

理论计算性质

• Acid pKa: 19.929974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.051057
• LogD (pH = 7.4): 4.0510573
• Log P: 4.0510573
• 摩尔折射率: 175.0362 cm^3
• 极化性: 58.202576 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 3 CH3COOH
• 分类: Rare Derivatives of Natural Compounds