Ertapenem Oxazinone Impurity
기본 정보
- CAS
866186-68-7- 표준 SMILES
C[C@@H]1OC(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@@H]2[C@@H]1C(=O)O- InChIKey
GXFHAVHBDSPPAG-RCSJJZFMSA-N- 분자식
- C23H25N3O9S
- 평균 분자량
- 519.5 g/mol
- 단동위원소 질량
- 519.13115056
이름 및 식별자
- 우선 이름
- Ertapenem Oxazinone Impurity
- IUPAC
- (3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid
- 영어명
- (3S,4S,4aS,5R)-6-[[(3S,5S)-5-[[(3-Carboxyphenyl)aMino]carbonyl]-3-pyrrolidinyl]thio]-3,4,4a,5-tetrahydro-3,5-diMethyl-1-oxo-1H-pyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic Acid
- 분자식
- C23H25N3O9S
- 분자량
- 519.52
이름 및 동의어
866186-68-7(3S,4S,4aS,5R)-6-[[(3S,5S)-5-[[(3-Carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-3,4,4a,5-tetrahydro-3,5-dimethyl-1-oxo-1H-pyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic AcidErtapenem Oxazinone Impurity(3S,4S,4aS,5R)-6-(((3S,5S)-5-((3-Carboxyphenyl)carbamoyl)pyrrolidin-3-yl)thio)-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acidErtapenem OxazinoneErtapenem Impurity N6Ertapenem Impurity 36339FE3NYB7(4aS,5R)-6-[[(3S,5S)-5-[[(3-Carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-3,4,4a,5-tetrahydro-3,5-dimethyl-1-oxo-1H-pyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid1H-Pyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid, 6-[[(3S,5S)-5-[[(3-carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-3,4,4a,5-tetrahydro-3,5-dimethyl-1-oxo-, (3S,4S,4aS,5R)-1H-Pyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid, 6-[[(3S,5S)-5-[[(3-carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-3,4,4a,5-tetrahydro-3,5-dimethyl-1-oxo-, (4aS,5R)-Ertapenem Impurity 18
이름 더 보기
Ertabenem USP impurity AErtapenem USP impurity a(2R,3S)-2-((2R,3R)-1-((2R,4R)-2-((3-carboxyphenyl)carbamoyl)-4-mercaptopyrrolidin-1-yl)-3-hydroxy-1-oxobutan-2-yl)-4-(((3R,5R)-5-((3-carboxyphenyl)carbamoyl)pyrrolidin-3-yl)thio)-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
데이터베이스 식별자
- CAS
866186-68-7- PubChem CID
- 11720845
- UNII
- 339FE3NYB7
물성
구조 계산 물성
- XLogP
- -1.4
- 극성 표면적
- 208 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 1,000
물리화학적 성질
- 끓는 점
- 831.5 · 831.5±65.0 °C(Predicted)
- 밀도
- 1.59 · 1.59±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 3.5 · 3.50±0.70(Predicted)
관련 반응
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