(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}-15-({[(2R,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}methyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

• ChemBase编号: 287540
• 分子式: C49H81NO23
• 平均质量: 1052.16034
• 单一同位素质量: 1051.51993786
• SMILES: CC[C@@H]1[C@@H](CO[C@H]2[C@H](O)[C@H](OC)[C@H](O)[C@@H](C)O2)/C=C(\C)/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@H]2[C@H](O)[C@@H](N(C)C)[C@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H](C)O2)[C@@H](C)[C@H](O)CC(=O)O1.O[C@H]([C@H](C(=O)O)O)C(=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]1O)OC)O)/C
• InChI: InChI=1S/C45H75NO17.C4H6O6/c1-12-32-29(21-57-43-38(53)41(56-11)36(51)25(5)59-43)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-44-37(52)35(46(9)10)40(26(6)60-44)62-34-20-45(8,55)42(54)27(7)58-34;5-1(3(7)8)2(6)4(9)10/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3;1-2,5-6H,(H,7,8)(H,9,10)/b14-13+,22-17+;/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-;1-,2-/m11/s1
• InChIKey: TYMALGUEUDCGQA-ULWJMSOTSA-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}-15-({[(2R,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}methyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• IUPAC传统名: 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}-15-({[(2R,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}methyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde; L(+)-tartaric acid
• 别名: Tylosin tartrate

登记号

• CAS号: 74610-55-2
• MDL号: MFCD00070094
• PubChem SID: 180673071
• PubChem CID: 71463672

理论计算性质

• Acid pKa: 12.104649
• 质子受体: 17
• 质子供体: 6
• LogD (pH = 5.5): -0.024496773
• LogD (pH = 7.4): 1.4621989
• Log P: 1.6727808
• 摩尔折射率: 227.4559 cm^3
• 极化性: 91.44095 Å^3
• 极化表面积: 249.67 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%