2-[(4R,5S,6S,7R,9R,11E,13E,16R)-6-{[(2R,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

• ChemBase编号: 179372
• 分子式: C46H77NO17
• 平均质量: 916.10008
• 单一同位素质量: 915.51915001
• SMILES: [C@@H]1(OC(=O)C[C@H]([C@@H]([C@H]([C@H](C[C@H](C(=O)/C=C/C(=C/C1CO[C@@H]1O[C@H]([C@H]([C@H]([C@@H]1OC)OC)O)C)/C)C)CC=O)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)C)N(C)C)O)C)O)CC
• Canonical SMILES: O=CC[C@H]1C[C@@H](C)C(=O)/C=C/C(=C/C([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)N(C)C)O[C@@H]1O[C@H](C)[C@@H]([C@](C1)(C)O)O)C)O)CC)CO[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1OC)OC)O)/C
• InChI: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30?,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
• InChIKey: WBPYTXDJUQJLPQ-SZRMRBKTSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4R,5S,6S,7R,9R,11E,13E,16R)-6-{[(2R,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• IUPAC传统名: 2-[(4R,5S,6S,7R,9R,11E,13E,16R)-6-{[(2R,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• 别名: [4R-(4R*,5S*,6S*,7R*,9R*,11E,13E,15R*,16R*)]-15-[[(6-Deoxy-2,3-di-O-methyl-β-D-allopyranosyl)oxy]methyl]-6-[[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-α-L-ribo-hexopyranosyl)-3-(dimethylamino)-β-D-glucopyranosyl]oxy]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxooxacyclohexadeca-11,13-diene-7-acetaldehyde; Fradizine; Tylocine; Tylosin A; Tylosine; Vubityl 200; Tylosin

登记号

• CAS号: 1401-69-0
• PubChem SID: 164235282
• PubChem CID: 5284478

理论计算性质

• Acid pKa: 12.436767
• 质子受体: 17
• 质子供体: 5
• LogD (pH = 5.5): 0.61862975
• LogD (pH = 7.4): 2.1053298
• Log P: 2.3159072
• 摩尔折射率: 232.2071 cm^3
• 极化性: 93.33953 Å^3
• 极化表面积: 238.67 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 135-137°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T947650

Tylosin is a macrolide antibiotic isolated from a strain of Streptomycetes fradiae found in soil from Thailand. Antibacterial.

参考文献

• Hamill, et al.: Antibiot. Chemother., 11, 328 (1961)
• Corcoran, J.W., et al.: J. Antibiot., 30, 1012 (1961)
• Seno, E.T., et al.: Antimicrob. Agents. Chemother., 11, 455 (1961)