(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

• ChemBase编号: 165757
• 分子式: C36H65NO13
• 平均质量: 719.9002
• 单一同位素质量: 719.44559115
• SMILES: [C@]1([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@@](C[C@H](C(=O)[C@@H]([C@H]1O)C)C)(O)C)O[C@H]1[C@@H]([C@@H](C[C@H](O1)C)NC)O)C)O[C@@H]1O[C@@H]([C@@H]([C@](C1)(C)OC)O)C)C)CC)(C)O
• Canonical SMILES: CN[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(=O)[C@@H](C[C@@]1(C)O)C)C)O)(C)O
• InChI: InChI=1S/C36H65NO13/c1-13-24-36(10,44)29(40)19(4)26(38)17(2)15-34(8,43)31(50-33-27(39)23(37-11)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-35(9,45-12)30(41)22(7)47-25/h17-25,27-31,33,37,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1
• InChIKey: TXOOBKBDBNRQCF-QNPWSHAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
• IUPAC传统名: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
• 别名: N-Demethyl-erythromycin; Des-N-methylerythromycin; Demethylerythromycin; N-Demethyl Erythromycin A

登记号

• CAS号: 992-62-1
• PubChem SID: 162259890
• PubChem CID: 10010092

理论计算性质

• Acid pKa: 12.443417
• 质子受体: 13
• 质子供体: 6
• LogD (pH = 5.5): -0.96532565
• LogD (pH = 7.4): 0.0980088
• Log P: 2.213341
• 摩尔折射率: 180.7424 cm^3
• 极化性: 73.93106 Å^3
• 极化表面积: 202.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 142-144°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D230930

Metabolite of Erythromycin.

参考文献

• Rich, D.H., et al.: J. Med. Chem., 18, 1004 (1975)
• Itoh, Z,. et al.: Antimicrob. Agents Chemother., 26, 863 (1975)
• Omura, S., et al.: J. Antibiotics 38, 1631 (1975)