39879-21-5 ((6R,7R)-3-(Acetoxymethyl)-7-{[(5R)-5-amino-5-carboxypentanoyl]ami no}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,(6r,7r)-3-(acetoxymethyl)-7-{[(5r)-5-amino-5-carboxypentanoyl]ami No}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid)

结构式：

(6R,7R)-3-(Acetoxymethyl)-7-{[(5R)-5-amino-5-carboxypentanoyl]ami no}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidMOL文件

CAS号：

39879-21-5

中文名称：

(6R,7R)-3-(Acetoxymethyl)-7-{[(5R)-5-amino-5-carboxypentanoyl]ami no}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

英文名称：

(6r,7r)-3-(acetoxymethyl)-7-{[(5r)-5-amino-5-carboxypentanoyl]ami No}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

分子式：

C₁₆H₂₁N₃O₈S

分子量：

415.418243169785

(6R,7R)-3-(Acetoxymethyl)-7-{[(5R)-5-amino-5-carboxypentanoyl]ami no}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(39879-21-5)名称与标识符

名称

中文别名：

(6R,7R)-3-(Acetoxymethyl)-7-{[(5R)-5-amino-5-carboxypentanoyl]ami no}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;头孢菌素 C;

英文别名：

(6r,7r)-3-(acetoxymethyl)-7-{[(5r)-5-amino-5-carboxypentanoyl]ami No}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid;Cephalosporin C disodium salt;5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-((5-amino-5-carboxy-1-oxopentyl)amino)-8-oxo-, disodium salt, (6R-(6alpha,7beta(R*)))-;Disodium (6R-(6alpha,7beta(R*)))-3-(acetoxymethyl)-7-((5-amino-5-carboxylato-1-oxopentyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate;(6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;Cephalosporin C disodium salt; 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-((5-amino-5-carboxy-1-oxopentyl)amino)-8-oxo-, disodium salt, (6R-(6alpha,7beta(R*)))-; Disodium (6R-(6alpha,7beta(R*)))-3-(acetoxymethyl)-7-((5-amino-5-carboxylato-1-oxopentyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate; (6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-8-oxo-5-thia-1-;CEPHALOSPORIN C [WHO-DD];SCHEMBL76583;59143-60-1;cephalosporinC;61-24-5;cephalosporins;4-27-00-05902 (Beilstein Handbook Reference);5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(5-amino-5-carboxyvaleramido)-3-(hydroxymethyl)-8-oxo-, acetate (ester);NSC-757790;CEFAZEDONE SODIUM SALT IMPURITY 2;EINECS 234-341-3;CHEBI:15776;NSC 757790;BRN 0065348;NS00011597;C00916;UNII-3XIY7HJT5L;EINECS 254-669-0;CHEMBL482858;Q5063335;(6R,7R)-3-(Acetoxymethyl)-7-((R)-5-amino-5-carboxypentanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;Epitope ID:116208;39879-21-5;3XIY7HJT5L;CEPHALOSPORIN C [MI];5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(5R)-5-amino-5-carboxy-1-oxopentyl]amino]-8-oxo-, (6R,7R)-;DTXSID90960427;EINECS 200-501-6;(6R,7R)-3-(acetyloxymethyl)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;cephalosporin C;DB03313;Cephalosporin C [INN:BAN];5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-((5-amino-5-carboxy-1-oxopentyl)amino)-8-oxo-, (6R-(6alpha,7beta(R*)))-;SDCCGSBI-0050269.P002;7-(5-Amino-5-carboxyvaleramido)cephalosporanic acid;CEPHALOSPORIN-C;

标识符

InChIKey：

HOKIDJSKDBPKTQ-GLXFQSAKSA-N

Inchi：

1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1

SMILES：

S1CC(COC(C)=O)=C(C(=O)O)N2C([C@H]([C@@H]12)NC(CCC[C@H](C(=O)O)N)=O)=O

(6R,7R)-3-(Acetoxymethyl)-7-{[(5R)-5-amino-5-carboxypentanoyl]ami no}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(39879-21-5)物化性质

实验特性

折射率 : 1.639
沸点 : 814.7ºC at 760 mmHg
闪点 : 446.5ºC
密度 : 1.55g/cm3

计算特性

精确分子量 : 415.105
氢键供体数量 : 4
氢键受体数量 : 10
可旋转化学键数量 : 10
同位素质量 : 415.105
重原子数量 : 28
复杂度 : 737
同位素原子数量 : 0
确定原子立构中心数量 : 3
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） : _4.4
拓扑分子极性表面积 : 202A^2

(6R,7R)-3-(Acetoxymethyl)-7-{[(5R)-5-amino-5-carboxypentanoyl]ami no}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(39879-21-5)相关文献

1. The cephalosporin C group
E. P. Abraham Q. Rev. Chem. Soc. 1967 21 231
2. The enzymes of β-lactam biosynthesis
Refaat B. Hamed,J. Ruben Gomez-Castellanos,Luc Henry,Christian Ducho,Michael A. McDonough,Christopher J. Schofield Nat. Prod. Rep. 2013 30 21
3. Epoxide formation in the enzymic conversion of [4-2H]exomethylene cephalosporin C by deacetoxy-/deacetylcephalosporin C synthase
Jack E. Baldwin,Robert M. Adlington,Nicholas P. Crouch,Inês A. C. Pereira J. Chem. Soc. Chem. Commun. 1992 1448
4. The stereochemistry of the incorporation of the methyl groups of ‘chiral methyl valine’ into methylene groups in cephalosporin C
Edward Abraham,Chi-Pui Pang,Robert L. White,David H. G. Crout,Max Lutstorf,Phillip J. Morgan,Andrew E. Derome J. Chem. Soc. Chem. Commun. 1983 723
5. Conversion of 3-exomethylene cephalosporin C into deacetyl cephalosporin C in a cell-free extract from Cephalosporium acremonium(CW-19)
Robert M. Adlington,Jack E. Baldwin,Bulbul Chakravarti,Mankil Jung,Simon E. Moroney,John A. Murphy,Pushpa D. Singh,John J. Usher,Carlos Vallejo J. Chem. Soc. Chem. Commun. 1983 153
6. Computational design to improve catalytic activity of cephalosporin C acylase from Pseudomonas strain N176
Ye Tian,Zhaobin Xu,Xiaoqiang Huang,Yushan Zhu RSC Adv. 2017 7 30370
7. Enzymic and chemical transformations of the side chain of cephalosporin C
P. Mazzeo,A. Romeo J. Chem. Soc. Perkin Trans. 1 1972 2532
8. One-pot conversion of cephalosporin C by using an optimized two-enzyme process
Gianluca Conti,Loredano Pollegioni,Elena Rosini Catal. Sci. Technol. 2015 5 1854
9. Identification of 7α-hydroxycephalosporin C as an intermediate in the methoxylation of cephalosporin C by a cell free extract of Streptomyces clavuligerus
John D. Hood,Anna Elson,Martin L. Gilpin,Allan G. Brown J. Chem. Soc. Chem. Commun. 1983 1187
10. 153. Studies related to cephalosporin C. Part I. 3-Hydroxy- and 3-amino-furan-2(5H)-ones
G. C. Barrett,V. V. Kane,G. Lowe J. Chem. Soc. 1964 783

61-24-5(头孢菌素 C) 95042-09-4(L-丙氨酸酰胺，L-丙氨酰基-L-丙氨酰基-N-[（1S，2R）-4-[（6R，7R）-7-[（5R）-5-氨基-5-羧基-1-氧代戊基]氨基]-2-羧基-8-氧代-5-噻-1-氮杂双环[4.2.0]辛-2-烯-3-基]甲氧基]-1-[3-[（氨基亚氨基甲基）氨基]丙基]-2-羟基-4-氧代丁基]-（9CI）) 909885-59-2(（6R）-3-乙酰氧基甲基-7t-（（R）-5-氨基-5-羧基-戊酰基氨基）-8-氧代-（6rH）-5-噻-1-氮杂-双环[4.2.0]辛-2-烯-2-羧酸) 1476-46-6(去乙酰头孢菌素C) 60831-57-4(（6R，7R）-7-{[（5R）-5-氨基-5-羧基戊酰基]氨基}-3-[（氨基甲酰氧基）甲基]-8-氧代-5-噻-1-氮杂双环[4.2.0]辛-2-烯-2-羧酸) 801-72-9(5,6-Epoxy-5,6-dihydroretinol acetate) 801303-33-3(N-甲氧基-N-甲基4-溴-2-氟苯甲酰胺) 801992-53-0(2,3-DIHYDRO-6,N-DIMETHYL-1H-INDEN-1-AMINE)

结构相似化合物

960化工网为您提供(6R,7R)-3-(Acetoxymethyl)-7-{[(5R)-5-amino-5-carboxypentanoyl]ami no}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid专业化合物百科信息，包括中文名，英文名，分子式，分子量，以及该化合物的CasNo.39879-21-5,相关理化性质;并提供了优质生产厂家信息包括厂家名称和联系方式等。 WAP版:39879-21-5 国际站:39879-21-5