(2S,3R,4S,6R)-2-{[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-10-(hydroxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-1-oxacyclotetradecan-6-yl]oxy}-3-hydroxy-N-[(2-methoxyethoxy)methyl]-N,N,6-trimethyloxan-4-aminium chloride

• ChemBase编号: 172950
• 分子式: C41H77ClN2O15
• 平均质量: 873.50748
• 单一同位素质量: 872.50124745
• SMILES: [C@@]1([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@@](C[C@H](/C(=N\O)/[C@@H]([C@H]1O)C)C)(O)C)O[C@H]1[C@@H]([C@@H](C[C@H](O1)C)[N+](COCCOC)(C)C)O)C)O[C@@H]1O[C@@H]([C@@H]([C@](C1)(C)OC)O)C)C)CC)(O)C.[Cl-]
• Canonical SMILES: COCCOC[N+]([C@@H]1C[C@@H](C)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@@H](C)C(=O)O[C@H](CC)[C@@]([C@@H]([C@H](/C(=N/O)/[C@@H](C[C@@]1(C)O)C)C)O)(C)O)(C)C.[Cl-]
• InChI: InChI=1S/C41H76N2O15.ClH/c1-15-29-41(10,49)34(45)24(4)31(42-50)22(2)19-39(8,48)36(58-38-32(44)28(18-23(3)54-38)43(11,12)21-53-17-16-51-13)25(5)33(26(6)37(47)56-29)57-30-20-40(9,52-14)35(46)27(7)55-30;/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3;1H/b42-31+;/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-;/m1./s1
• InChIKey: WHNDJBONCZFLKV-KLQXFCKDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,6R)-2-{[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-10-(hydroxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-1-oxacyclotetradecan-6-yl]oxy}-3-hydroxy-N-[(2-methoxyethoxy)methyl]-N,N,6-trimethyloxan-4-aminium chloride
• IUPAC传统名: (2S,3R,4S,6R)-2-{[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-10-(hydroxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-1-oxacyclotetradecan-6-yl]oxy}-3-hydroxy-N-[(2-methoxyethoxy)methyl]-N,N,6-trimethyloxan-4-aminium chloride
• 别名: 3'-De(dimethylamino)-3'-[[(2-methoxyethoxy)methyl]dimethylammonio]erythromycin 9-Oxime Chloride; 3'-[[(2-Methoxyethoxy)methyl Erythromycin A Oxime Chloride

登记号

• CAS号: 151750-47-9
• PubChem SID: 164228860
• PubChem CID: 71750077

理论计算性质

• Acid pKa: 9.726688
• 质子受体: 15
• 质子供体: 6
• LogD (pH = 5.5): -1.5376656
• LogD (pH = 7.4): -1.3687791
• Log P: -1.540318
• 摩尔折射率: 222.6689 cm^3
• 极化性: 85.851425 Å^3
• 极化表面积: 224.65 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-white Solid

详细说明

Toronto Research Chemicals - M262540

Erythromycin A Oxime (E650010) derivative.