Cephalosporin C

HCID 65536CAS 11111-12-9

基本情報

標準SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1
InChIKey: HOKIDJSKDBPKTQ-GLXFQSAKSA-N
分子式: C16H21N3O8S
平均分子量: 415.4 g/mol
単同位体質量: 415.10493563

概要

Cephalosporin C is a cephalosporin antibiotic carrying a 3-acetoxymethyl substituent and a 6-oxo-N6-L-lysino group at position 7. It has a role as a fungal metabolite. It is functionally related to a cephalosporanic acid. It is a conjugate acid of a cephalosporin C(1-).

名称と識別子

優先名称: Cephalosporin C
IUPAC: (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

名称と別名

cephalosporin C61-24-57-(5-Amino-5-carboxyvaleramido)cephalosporanic acid3XIY7HJT5LCHEBI:15776DTXSID90960427NSC-757790(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(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(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(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 acidRefChem:918232

名称をさらに表示

DTXCID2013882835-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-(6 alpha,7 beta(R*)))-200-501-6(6R,7R)-3-(Acetoxymethyl)-7-((R)-5-amino-5-carboxypentanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid5-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*)))-5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(5-amino-5-carboxyvaleramido)-3-(hydroxymethyl)-8-oxo-, acetate (ester)EINECS 200-501-6UNII-3XIY7HJT5L

データベース識別子

CAS: 11111-12-9、39879-21-5、59143-60-1、61-24-5
PubChem CID: 65536
DTXSID: DTXSID90960427
ChEMBL: CHEMBL482858
ChEBI: CHEBI:15776
UNII: 3XIY7HJT5L
EC Number: 200-501-6、254-669-0、261-624-9
Nikkaji: J4.815A

物性

構造計算による物性

XLogP: -4.4
極性表面積: 202 Å²
水素結合供与体数: 4
水素結合受容体数: 10
回転可能結合数: 10
重原子数: 28
形式電荷: 0
複雑度: 737

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

Human DrugsPharmaceuticals

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Warning

H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

危険有害性情報

Regulatory InformationCephalosporin: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and Categories · 2 件

Skin Sens. 1 (100%)

Repr. 2 (100%)