11049-15-3 (泰乐菌素,3C-O-脱甲基-,Tylosin, 3C-O-demethyl-)

CAS号:
11049-15-3
中文名称:
泰乐菌素,3C-O-脱甲基-
英文名称:
Tylosin, 3C-O-demethyl-
分子式:
C45H75NO17
分子量:
902.073516130447
API:

泰乐菌素,3C-O-脱甲基-(11049-15-3)名称与标识符

名称

英文别名:
Tylosin, 3C-O-demethyl-;macrocin;[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside;3(sup C)-O-Demethyltylosin;BRN 6468979;Tylosin C;Tylosin, 3(sup C)-O-demethyl- (9CI);3'''-O-Demethyltyrosine [antibiotic];C00744;11049-15-3;[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside;2-[(4r,5s,6s,7r,9r,11e,13e,15r,16r)-6-[(2r,3r,4r,5s,6r)-4-(Dimethylamino)-5-[(2s,4r,5s,6s)-4,6-Dimethyl-4,5-Bis(Oxidanyl)oxan-2-Yl]oxy-6-Methyl-3-Oxidanyl-Oxan-2-Yl]oxy-16-Ethyl-15-[[(2r,3r,4r,5s,6r)-3-Methoxy-6-Methyl-4,5-Bis(Oxidanyl)oxan-2-Yl]oxymethyl]-5,9,13-Trimethyl-4-Oxidanyl-2,10-Bis(Oxidanylidene)-1-Oxacyclohexadeca-11,13-Dien-7-Yl]ethanal;2-[6-[5-(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-di;Macrocin; Tylosin C;CHEMBL263259;CHEBI:17371;3ZP;2-[(4R,5S,6S,7R,9R,11E,13E,15R,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-15-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde;SCHEMBL788548;Q6725209;Tylosin, 3(sup C)-O-demethyl-;2-[(4R,5S,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-15-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde;3C-O-demethyl-tylosin;

标识符

InChIKey:
UFUYRGNJTFAODM-HQCAVAADSA-N
Inchi:
1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1
SMILES:
O1[C@H](C)[C@H]([C@@H]([C@H]([C@@H]1O[C@@H]1[C@@H](C)[C@@H](CC(=O)O[C@H](CC)[C@H](C=C(C)C=CC([C@H](C)C[C@@H]1CC=O)=O)CO[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](C)O1)O)O)OC)O)O)N(C)C)O[C@H]1C[C@](C)([C@H]([C@H](C)O1)O)O |c:21,t:24|

泰乐菌素,3C-O-脱甲基-(11049-15-3)物化性质

实验特性

  • 折射率 : 1.557
  • 沸点 : 989.3°Cat760mmHg
  • 闪点 : 552.1°C
  • 密度 : 1.26

计算特性

  • 精确分子量 : 902.511
  • 氢键供体数量 : 7
  • 氢键受体数量 : 17
  • 可旋转化学键数量 : 12
  • 同位素质量 : 902.511
  • 重原子数量 : 63
  • 复杂度 : 1550
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 21
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 2
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 0.4
  • 拓扑分子极性表面积 : 251A^2

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