(2R,3R,5S,8R,9S,10S,11R)-11-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-3-hydroxy-9-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one

• ChemBase编号: 160664
• 分子式: C37H65NO12
• 平均质量: 715.9115
• 单一同位素质量: 715.45067653
• SMILES: [C@H]1([C@H](C2(OC31C(CC(O3)([C@@H]([C@H]([C@@H]([C@H](C(=O)O[C@H]2CC)C)O[C@@H]1O[C@@H]([C@@H]([C@](C1)(C)OC)O)C)C)O[C@H]1[C@@H]([C@@H](C[C@H](O1)C)N(C)C)O)C)C)C)O)C
• Canonical SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@H](C2(OC3(OC1(C)[C@H](O)[C@H]3C)C(C)C2)C)O[C@@H]1O[C@H](C)C[C@H]([C@H]1O)N(C)C
• InChI: InChI=1S/C37H65NO12/c1-14-25-36(10)29(40)22(6)37(50-36)18(2)16-35(9,49-37)31(48-33-27(39)24(38(11)12)15-19(3)44-33)20(4)28(21(5)32(42)46-25)47-26-17-34(8,43-13)30(41)23(7)45-26/h18-31,33,39-41H,14-17H2,1-13H3/t18?,19-,20+,21-,22-,23+,24+,25+,26+,27-,28+,29-,30+,31-,33+,34-,35?,36?,37?/m1/s1
• InChIKey: YKAVHPRGGAUFDN-BLXDXNBWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,5S,8R,9S,10S,11R)-11-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-3-hydroxy-9-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.1^1,^4]hexadecan-7-one
• IUPAC传统名: (2R,3R,5S,8R,9S,10S,11R)-11-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-3-hydroxy-9-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.1^1,^4]hexadecan-7-one
• 别名: 9-Deoxo-6,12-dideoxy-6,9:9,12-diepoxy-erythromycin; 6,9,12-Anhydroerythromycin A; Anhydroerythromycin; BRL 46355ER; EM 202; Erythromycin Anhydride, Impurity D; Anhydro Erythromycin A

登记号

• CAS号: 23893-13-2
• PubChem SID: 162254799
• PubChem CID: 71313417

理论计算性质

• Acid pKa: 12.582038
• 质子受体: 12
• 质子供体: 3
• LogD (pH = 5.5): 0.8044729
• LogD (pH = 7.4): 2.359324
• Log P: 4.0430546
• 摩尔折射率: 181.2101 cm^3
• 极化性: 74.352104 Å^3
• 极化表面积: 154.84 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
• 外观: Off-White to Pale Yellow Solid
• 熔点: 125-127°C

安全信息

• 保存条件: -20°C Freezer