Aspoxicillin

HCID 71961CAS 63358-49-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1
InChIKey: BHELIUBJHYAEDK-OAIUPTLZSA-N
분자식: C21H27N5O7S
평균 분자량: 493.5 g/mol
단동위원소 질량: 493.1631192

개요

Aspoxicillin is a peptide.

이름 및 식별자

우선 이름: Aspoxicillin
IUPAC: (2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
영어명: Aspoxicillin
분자식: C21H27N5O7S
분자량: 493.54

이름 및 동의어

aspoxicillin63358-49-6AspoxicilinaAspoxicillineDoyleAspoxicillinumDTXSID6046921TA-0580745KNO26JDTXCID4026921(2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-amino-4-methylamino-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid(2S,5R,6R)-6-(((2R)-2-(((2R)-2-amino-4-(methylamino)-4-oxo-butanoyl)amino)-2-(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid

이름 더 보기

ASPCDOYETA 058AspoxicilinAspoxicillin (~80%)ASPOXICILLIN 3-HYDRATEAspoxicillin USP/EP/BPC10305500 Aspoxicillin

(2S,5R,6R)-6-(((2R)-2-(((2R)-2-amino-4-methylamino-4-oxobutanoyl)amino)-2-(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid(2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-amino-4-(methylamino)-4-oxo-butanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidRefChem:916399J01CA19N(4)-methyl-D-asparaginylamoxicillin634-698-9Aspoxicillan(2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

데이터베이스 식별자

CAS: 63358-49-6
PubChem CID: 71961
DTXSID: DTXSID6046921
ChEMBL: CHEMBL1318150
ChEBI: CHEBI:31240
UNII: 0745KNO26J
EC Number: 634-698-9
Nikkaji: J23.682I

물성

구조 계산 물성

XLogP: -3.4
극성 표면적: 216 Å²
수소 결합 공여자 수: 6
수소 결합 수용자 수: 9
회전 가능 결합 수: 8
무거운 원자 수: 34
형식 전하: 0
복잡도: 860

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Antibiotics

물리화학적 성질

녹는점: 195 · 195-198° (dec)
끓는 점: 985.1 · 985.1±65.0 °C(Predicted)
밀도: 1.51 · 1.51±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: DMSO(약간 용해됨, 초음파 처리), 메탄올(약간 용해됨)
산도 계수 (pKa): 2.44 · 2.44±0.50(Predicted)
물리적 상태: Solid
색상: 흰색에서 황백색까지
수용성: 25 mg/mL · Water : 25 mg/mL (50.66 mM; Need ultrasonic)
안정성: 흡습성

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: MB7548000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26

화학 및 산업

약리 정보

ATC Code · 2건

J - Antiinfectives for systemic use

QJ - Antiinfectives for systemic use

응용 분야 · 1건

개요Aspoxicillin is an injectable, amino acid-type penicillin highly active against Gram-positive and Gram-negative bacteria, including the β-lactamase producing Bacillus frugilis. It is reportedly effective in the treatment of peritonitis, pneumonia and bronchitis.

상·하류 제품 정보

상류 원료

공급사50 곳

北京华美互利生物化工010-56205725 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

湖北金梭生物科技有限公司00123456789 · [email protected]

武汉灵灵九生物科技有限公司15623309010

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

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