2,3-dihydroxybutanedioic acid; 6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-16-ethyl-4-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde

• ChemBase编号: 105608
• 分子式: C49H81NO23
• 平均质量: 1052.16034
• 单一同位素质量: 1051.51993786
• SMILES: CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC(C)C(=O)/C=C\C(=C\C1COC1OC(C)C(O)C(OC)C1OC)\C)C=O.OC(C(O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.O=CC1CC(C)C(=O)/C=C\C(=C\C(C(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)\C
• InChI: InChI=1S/C45H75NO17.C4H6O6/c1-13-32-29(21-57-44-41(56-12)40(55-11)36(51)25(5)59-44)16-22(2)14-15-30(48)23(3)17-28(20-47)38(24(4)31(49)18-33(50)61-32)63-43-37(52)35(46(9)10)39(26(6)60-43)62-34-19-45(8,54)42(53)27(7)58-34;5-1(3(7)8)2(6)4(9)10/h14-16,20,23-29,31-32,34-44,49,51-54H,13,17-19,21H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: OOUBJGFRKYSIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydroxybutanedioic acid; 6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-16-ethyl-4-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde
• IUPAC传统名: (.+-.)-tartaric acid; 6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-16-ethyl-4-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde
• 别名: TYLOSIN TARTRATE SALT

登记号

• CAS号: 74610-55-2
• PubChem SID: 162093633
• PubChem CID: 71299748

理论计算性质

• Acid pKa: 12.321669
• 质子受体: 17
• 质子供体: 5
• LogD (pH = 5.5): 0.5079821
• LogD (pH = 7.4): 1.994681
• Log P: 2.2052596
• 摩尔折射率: 227.555 cm^3
• 极化性: 91.51022 Å^3
• 极化表面积: 238.67 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 128°C

安全信息

• 保存条件: 2-8°C, Desiccate

详细说明

MP Biomedicals - 02193454

Tartrate Salt
Macrolide antibiotic.