2-[(4-Nitrophenyl)methyl] (4R,5S,6S)-3-[[(3S,5S)-5-[[(3-carboxyphenyl)amino]carbonyl]-1-[[(4-nitrophenyl)methoxy]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
기본 정보
- CAS
202467-70-7- 표준 SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](C(=O)Nc4cccc(C(=O)O)c4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12- InChIKey
VEXOJCHVKYARHV-ADDCPRAZSA-N- 분자식
- C37H35N5O13S
- 평균 분자량
- 789.8 g/mol
- 단동위원소 질량
- 789.19520736
이름 및 식별자
- 우선 이름
- 2-[(4-Nitrophenyl)methyl] (4R,5S,6S)-3-[[(3S,5S)-5-[[(3-carboxyphenyl)amino]carbonyl]-1-[[(4-nitrophenyl)methoxy]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
- IUPAC
- 3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid
이름 및 동의어
Etapenem Impurity 42202467-70-7SCHEMBL15201257DTXSID4010981212-[(4-Nitrophenyl)methyl] (4R,5S,6S)-3-[[(3S,5S)-5-[[(3-carboxyphenyl)amino]carbonyl]-1-[[(4-nitrophenyl)methoxy]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
데이터베이스 식별자
- CAS
202467-70-7- PubChem CID
- 11672265
- DTXSID
DTXSID401098121
물성
구조 계산 물성
- XLogP
- 4.1
- 극성 표면적
- 280 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 56
- 형식 전하
- 0
- 복잡도
- 1,580
관련 반응
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