(2S,3R,4S,5S,6R)-2-{[(1R,5R,7E,9E,11R,12R,14R,16S,18S)-16-[(tert-butyldimethylsilyl)oxy]-11-{[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy}-5-{[(2S,4R,5S,6S)-5-[(tert-butyldimethylsilyl)oxy]-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-3-yl acetate

• ChemBase编号: 159183
• 分子式: C57H104N2O15Si2
• 平均质量: 1113.61106
• 单一同位素质量: 1112.6975237
• SMILES: O1C(=O)C[C@@H]2[C@@H](C([C@H](C[C@H]([C@H](/C=C/C=C/C[C@H]1C)OC1CC[C@@H]([C@H](O1)C)N(C)C)C)C[C@@H](O2)O[Si](C(C)(C)C)(C)C)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C)O[C@@H]1O[C@@H]([C@@H]([C@@](C1)(O)C)O[Si](C(C)(C)C)(C)C)C)N(C)C)OC(=O)C)OC
• Canonical SMILES: CO[C@H]1[C@H]2CC(=O)O[C@H](C)C/C=C/C=C/[C@@H]([C@@H](C[C@@H](C1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1OC(=O)C)N(C)C)O[C@@H]1O[C@H](C)[C@@H]([C@](C1)(C)O)O[Si](C(C)(C)C)(C)C)C[C@@H](O2)O[Si](C(C)(C)C)(C)C)C)OC1CC[C@@H]([C@H](O1)C)N(C)C
• InChI: InChI=1S/C57H104N2O15Si2/c1-34-30-40-31-46(73-75(19,20)55(7,8)9)70-43(32-44(61)64-35(2)26-24-23-25-27-42(34)69-45-29-28-41(58(14)15)36(3)65-45)51(63-18)50(40)72-54-52(68-39(6)60)48(59(16)17)49(37(4)67-54)71-47-33-57(13,62)53(38(5)66-47)74-76(21,22)56(10,11)12/h23-25,27,34-38,40-43,45-54,62H,26,28-33H2,1-22H3/b24-23+,27-25+/t34-,35-,36-,37-,38+,40-,41+,42+,43-,45?,46+,47+,48+,49-,50?,51+,52-,53+,54+,57-/m1/s1
• InChIKey: HRFRCVVOQSNCSV-KICMFODZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-2-{[(1R,5R,7E,9E,11R,12R,14R,16S,18S)-16-[(tert-butyldimethylsilyl)oxy]-11-{[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy}-5-{[(2S,4R,5S,6S)-5-[(tert-butyldimethylsilyl)oxy]-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-3-yl acetate
• IUPAC传统名: (2S,3R,4S,5S,6R)-2-{[(1R,5R,7E,9E,11R,12R,14R,16S,18S)-16-[(tert-butyldimethylsilyl)oxy]-11-{[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy}-5-{[(2S,4R,5S,6S)-5-[(tert-butyldimethylsilyl)oxy]-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-3-yl acetate
• 别名: [9(2R,5S,6R)]-18-Deoxo-3-deoxy-9-O-[5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]-4B-O-[(1,1-dimethylethyl)dimethylsilyl]-18-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-3,18-epoxy-leucomycin V 2B-Acetate; 2'-O-Acetyl-4''-O-tert-butyldimethylsilylspiramycin I 3,18-(O-tert-Butyldimethylsilyl)acetal

登记号

• CAS号: 96405-32-2
• PubChem SID: 162253318
• PubChem CID: 71312846

理论计算性质

• Acid pKa: 13.840303
• 质子受体: 15
• 质子供体: 1
• LogD (pH = 5.5): 1.6546569
• LogD (pH = 7.4): 5.0781426
• Log P: 7.7145
• 摩尔折射率: 286.9124 cm^3
• 极化性: 119.64637 Å^3
• 极化表面积: 171.61 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Ethyl Acetate; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - A171170

Spiramycin intermediate.

参考文献

• Sous, H., et al.: Arzneim.-Forsch., 8, 386 (1958)
• Mitscher, et al.: J. Antibiot., 26, 55 (1973)