Pyridinium, 1-[[2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt, (6R-trans)-, mixt. with [2S-(2I+/-,5I+/-,6I(2))]-6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
기본 정보
- CAS
39474-62-9- 표준 SMILES
Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12- InChIKey
QFNRTOYDWQYFCG-VIUPKSBVSA-N- 분자식
- C38H35ClN6O9S3
- 평균 분자량
- 851.4 g/mol
- 단동위원소 질량
- 850.1316179
이름 및 식별자
- 우선 이름
- Pyridinium, 1-[[2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt, (6R-trans)-, mixt. with [2S-(2I+/-,5I+/-,6I(2))]-6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- IUPAC
- (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(6R,7R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
이름 및 동의어
DTXSID20138356439474-62-9Pyridinium, 1-[[2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt, (6R-trans)-, mixt. with [2S-(2I+/-,5I+/-,6I(2))]-6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
데이터베이스 식별자
- CAS
39474-62-9- PubChem CID
- 177845261
- DTXSID
DTXSID201383564
물성
구조 계산 물성
- 극성 표면적
- 285 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 57
- 형식 전하
- 0
- 복잡도
- 1,410
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…