28022-11-9 (红霉素，3'-O-去甲基-6-O-[2,3,6-三脱氧-3-（二甲氨基）-a-L-核糖-吡喃己基]-,Erythromycin,3''-O-demethyl-6-O-[2,3,6-trideoxy-3-(dimethylamino)-a-L-ribo-hexopyranosyl]-)

快速询单

结构式：

红霉素，3'-O-去甲基-6-O-[2,3,6-三脱氧-3-（二甲氨基）-a-L-核糖-吡喃己基]-MOL文件

CAS号：

28022-11-9

中文名称：

红霉素，3'-O-去甲基-6-O-[2,3,6-三脱氧-3-（二甲氨基）-a-L-核糖-吡喃己基]-

英文名称：

Erythromycin,3''-O-demethyl-6-O-[2,3,6-trideoxy-3-(dimethylamino)-a-L-ribo-hexopyranosyl]-

分子式：

C₄₄H₈₀N₂O₁₅

分子量：

877.110415458679

红霉素，3'-O-去甲基-6-O-[2,3,6-三脱氧-3-（二甲氨基）-a-L-核糖-吡喃己基]-(28022-11-9)名称与标识符

名称

英文别名：

Erythromycin,3''-O-demethyl-6-O-[2,3,6-trideoxy-3-(dimethylamino)-a-L-ribo-hexopyranosyl]-;2-methoxyphenyl 2-[(2,3-dimethylphenyl)amino]benzoate;AC1L4NL5;AC1Q61SC;Anthranilic acid, N-2,3-xylyl-, o-methoxyphenyl ester;BRN 3007049;CHEMBL1823706;Mefenamic acid guaiacol ester;Mefrusid-lacton;Megalomicin A;o-Methoxyphenyl N-2,3-xylylanthranilate;SAS 556;SCHEMBL1048989;Megalomicinum [INN-Latin];SCH-13430;Megalomicine [INN-French];Megalomicine;LMPK04000026;TJB59Q46Z0;CHEBI:29624;Megalomicina;Q27110185;Sch 13430;Megalomicin [INN];Megalomicinum;Megalomicin;NS00011678;Antibiotic W-847-A;28022-11-9;CHEMBL3990195;Megalomicina [INN-Spanish];(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;Megalomycin-A;UNII-TJB59Q46Z0;Antibiotic XK 41C;CERAPP_38465;DTXSID30865407;

标识符

InChIKey：

LRWRQTMTYVZKQW-WWDNQWNISA-N

Inchi：

1S/C44H80N2O15/c1-16-30-44(11,54)37(50)23(4)33(47)21(2)19-43(10,61-31-18-29(46(14)15)34(48)26(7)56-31)39(60-41-35(49)28(45(12)13)17-22(3)55-41)24(5)36(25(6)40(52)58-30)59-32-20-42(9,53)38(51)27(8)57-32/h21-32,34-39,41,48-51,53-54H,16-20H2,1-15H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,34+,35-,36+,37-,38+,39-,41+,42-,43-,44-/m1/s1

SMILES：

O([C@H]1C[C@H]([C@H]([C@H](C)O1)O)N(C)C)[C@]1(C)C[C@@H](C)C([C@H](C)[C@H]([C@@](C)([C@@H](CC)OC([C@H](C)[C@H]([C@H](C)[C@H]1O[C@H]1[C@@H]([C@H](C[C@@H](C)O1)N(C)C)O)O[C@H]1C[C@](C)([C@H]([C@H](C)O1)O)O)=O)O)O)=O

红霉素，3'-O-去甲基-6-O-[2,3,6-三脱氧-3-（二甲氨基）-a-L-核糖-吡喃己基]-(28022-11-9)物化性质

实验特性

折射率 : 1.4670 (estimate)
沸点 : 784.65°C (rough estimate)
熔点 : 257°C (rough estimate)
密度 : 1.1152 (rough estimate)

计算特性

精确分子量 : 876.55586985g/mol
氢键供体数量 : 6
氢键受体数量 : 17
可旋转化学键数量 : 9
同位素质量 : 876.55586985g/mol
重原子数量 : 61
复杂度 : 1460
同位素原子数量 : 0
确定原子立构中心数量 : 22
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
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） : 2.7
拓扑分子极性表面积 : 227Å²

红霉素，3'-O-去甲基-6-O-[2,3,6-三脱氧-3-（二甲氨基）-a-L-核糖-吡喃己基]-(28022-11-9)相关文献

1. The megalomicins. Part IV. The structures of megalomicins A, B, C1, and C2
Robert S. Jaret,Alan K. Mallams,Hans Reimann J. Chem. Soc. Perkin Trans. 1 1973 1374
2. The megalomicins. Part 7. A structural revision by carbon-13 nuclear magnetic resonance and X-ray crystallography. Synthesis and conformational analysis of 3-dimethylamino- and 3-azido-D- and -L-hexopyranosides, and the crystal structure of 4″-O-(4-lodobenzoyl)megalomicin A
Peter Bartner,Dena L. Boxler,Raymond Brambilla,Alan K. Mallams,James B. Morton,Paul Reichert,Frederick D. Sancilio,Henry Surprenant,Gregory Tomalesky,Gabor Lukacs,Alain Olesker,Ton That Thang,Lydia Valente,Satoshi Omura J. Chem. Soc. Perkin Trans. 1 1979 1600
3. The genus Micromonospora as a model microorganism for bioactive natural product discovery
Mohamed S. Hifnawy,Mohamed M. Fouda,Ahmed M. Sayed,Rabab Mohammed,Hossam M. Hassan,Sameh F. AbouZid,Mostafa E. Rateb,Alexander Keller,Martina Adamek,Nadine Ziemert,Usama Ramadan Abdelmohsen RSC Adv. 2020 10 20939
4. Carbon-13 spin–lattice relaxation times of megalomicins, fourteen-membered macrolide antibiotics
Mohindar S. Puar,Raymond Brambilla J. Chem. Soc. Perkin Trans. 2 1980 1847
5. Type I polyketide biosynthesis in bacteria (Part A—erythromycin biosynthesis)
Bernard J. Rawlings Nat. Prod. Rep. 2001 18 190
6. Enzymatic methods for glyco(diversification/randomization) of drugs and small molecules
Richard W. Gantt,Pauline Peltier-Pain,Jon S. Thorson Nat. Prod. Rep. 2011 28 1811
7. The megalomicins. Part V. Mass spectral studies
Robert S. Jaret,Alan K. Mallams,H. Frederick Vernay J. Chem. Soc. Perkin Trans. 1 1973 1389
8. Recent advances in the heterologous expression of microbial natural product biosynthetic pathways
Sarah E. Ongley,Xiaoying Bian,Brett A. Neilan,Rolf Müller Nat. Prod. Rep. 2013 30 1121
9. A comprehensive review of glycosylated bacterial natural products
Sherif I. Elshahawi,Khaled A. Shaaban,Madan K. Kharel,Jon S. Thorson Chem. Soc. Rev. 2015 44 7591
10. The value of natural products to future pharmaceutical discovery
Dwight D. Baker,Min Chu,Uma Oza,Vineet Rajgarhia Nat. Prod. Rep. 2007 24 1225

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