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

• ChemBase编号: 312763
• 分子式: C50H83NO23
• 平均质量: 1066.18692
• 单一同位素质量: 1065.53558792
• SMILES: [C@H]1([C@H](OC(=O)C[C@H]([C@@H]([C@H]([C@H](C[C@H](C(=O)/C=C/C(=C/1)/C)C)CC=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@H]([C@@H]([C@](C1)(C)O)O)C)C)C)O)CC)CO[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C)O)OC)OC.C(=O)([C@@H]([C@H](C(=O)O)O)O)O
• Canonical SMILES: OC(=O)[C@@H]([C@H](C(=O)O)O)O.O=CC[C@H]1C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)O)C)O)CC)CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1OC)OC)O)/C
• InChI: InChI=1S/C46H77NO17.C4H6O6/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;5-1(3(7)8)2(6)4(9)10/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)/b15-14+,23-18+;/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;1-,2-/m11/s1
• InChIKey: ICVKYYINQHWDLM-KBEWXLTPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2,3-dihydroxybutanedioic acid; 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-{[(2R,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• IUPAC传统名: L(+)-tartaric acid; tylosin
• 别名: Tylosin tartrate

登记号

• CAS号: 74610-55-2

理论计算性质

• Acid pKa: 12.449611
• 质子受体: 17
• 质子供体: 5
• LogD (pH = 5.5): 0.61862975
• LogD (pH = 7.4): 2.10533
• Log P: 2.3159072
• 摩尔折射率: 232.2071 cm^3
• 极化性: 93.33953 Å^3
• 极化表面积: 238.67 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: Tartrate