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

• ChemBase编号: 70653
• 分子式: C48H94N2O14Si2
• 平均质量: 979.43596
• 单一同位素质量: 978.62435876
• SMILES: O1C(=O)[C@@H]([C@H]([C@@H]([C@H]([C@](C[C@H](/C(=N\OC(C)(C)OC)/[C@@H]([C@H]([C@]([C@H]1CC)(C)O)O)C)C)(C)OC)O[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O[Si](C)(C)C)C)O[C@H]1C[C@@]([C@H]([C@@H](O1)C)O[Si](C)(C)C)(C)OC)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[Si](C)(C)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O[Si](C)(C)C)N(C)C)[C@](C[C@H](/C(=N\OC(OC)(C)C)/[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC
• InChI: InChI=1S/C48H94N2O14Si2/c1-24-35-48(12,53)40(51)30(4)37(49-64-45(8,9)54-15)28(2)26-46(10,55-16)41(61-44-39(62-65(18,19)20)34(50(13)14)25-29(3)57-44)31(5)38(32(6)43(52)59-35)60-36-27-47(11,56-17)42(33(7)58-36)63-66(21,22)23/h28-36,38-42,44,51,53H,24-27H2,1-23H3/b49-37+/t28-,29-,30+,31+,32-,33+,34+,35-,36+,38+,39-,40-,41-,42+,44+,46-,47-,48-/m1/s1
• InChIKey: SGGANCFJEHZNCI-XEGNVXPOSA-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}-14-ethyl-12,13-dihydroxy-7-methoxy-4-{[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-10-{[(2-methoxypropan-2-yl)oxy]imino}-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}-14-ethyl-12,13-dihydroxy-7-methoxy-4-{[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-10-{[(2-methoxypropan-2-yl)oxy]imino}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one
• 别名: 6-O-Methyl-2',4''-bis-O-(trimethylsilyl)erythromycin 9-[O-(1-ethoxy-1-methylethyl)oxime]

登记号

• CAS号: 119699-81-9
• MDL号: MFCD09263748
• PubChem SID: 162036368
• PubChem CID: 44542862

理论计算性质

• Acid pKa: 12.964385
• 质子受体: 15
• 质子供体: 2
• LogD (pH = 5.5): 4.599747
• LogD (pH = 7.4): 6.402627
• Log P: 7.594
• 摩尔折射率: 247.0612 cm^3
• 极化性: 104.09616 Å^3
• 极化表面积: 174.66 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%