(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-10-{[(2-ethoxypropan-2-yl)oxy]imino}-14-ethyl-12,13-dihydroxy-7-methoxy-4-{[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one

• ChemBase编号: 287290
• 分子式: C49H96N2O14Si2
• 平均质量: 993.46254
• 单一同位素质量: 992.64000883
• SMILES: O=C1[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[Si](C)(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2[C@H](O[Si](C)(C)C)[C@@H](N(C)C)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)/C(=N\OC(C)(OCC)C)/[C@@H]([C@H]([C@]([C@H](O1)CC)(C)O)O)C
• Canonical SMILES: CCOC(O/N=C/1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O[Si](C)(C)C)N(C)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O[Si](C)(C)C)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C)(C)C
• InChI: InChI=1S/C49H96N2O14Si2/c1-24-36-49(13,54)41(52)31(5)38(50-65-46(9,10)57-25-2)29(3)27-47(11,55-16)42(62-45-40(63-66(18,19)20)35(51(14)15)26-30(4)58-45)32(6)39(33(7)44(53)60-36)61-37-28-48(12,56-17)43(34(8)59-37)64-67(21,22)23/h29-37,39-43,45,52,54H,24-28H2,1-23H3/b50-38+/t29-,30-,31+,32+,33-,34+,35+,36-,37+,39+,40-,41-,42-,43+,45+,47-,48-,49-/m1/s1
• InChIKey: SFTHBPKNOPSKEE-CATVDQELSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-10-{[(2-ethoxypropan-2-yl)oxy]imino}-14-ethyl-12,13-dihydroxy-7-methoxy-4-{[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one
• IUPAC传统名: (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-10-{[(2-ethoxypropan-2-yl)oxy]imino}-14-ethyl-12,13-dihydroxy-7-methoxy-4-{[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one
• 别名: 6-O-Methyl-2',4''-bis-O-(trimethylsilyl)-9-[O-(1-ethoxy-1-methylethyl)oxime]-Erythromycin

登记号

• CAS号: 119665-62-2
• PubChem SID: 180672821
• PubChem CID: 52915086

理论计算性质

• Acid pKa: 12.964385
• 质子受体: 15
• 质子供体: 2
• LogD (pH = 5.5): 4.942235
• LogD (pH = 7.4): 6.7451267
• Log P: 7.9365
• 摩尔折射率: 251.8098 cm^3
• 极化性: 105.93071 Å^3
• 极化表面积: 174.66 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%