Ertapenem sodium dimer VIII
기본 정보
- CAS
2602483-58-7- 표준 SMILES
C[C@@H](O)[C@@H](C(=O)O)[C@@H]1NC(C(=O)O)=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)N4C[C@@H](SC5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6[C@H]5C)C[C@H]4C(=O)Nc4cccc(C(=O)O)c4)c3)C2)[C@@H]1C- InChIKey
LXFXKMHIFALQMI-ZVUXQWQQSA-N- 분자식
- C44H50N6O14S2
- 평균 분자량
- 951 g/mol
- 단동위원소 질량
- 950.28264264
이름 및 식별자
- 우선 이름
- Ertapenem sodium dimer VIII
- IUPAC
- (4R,5S,6S)-3-[(3S,5S)-1-[3-[[(2S,4S)-4-[[(2S,3R)-5-carboxy-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
이름 및 동의어
5DLD9D8NGDErtapenem sodium dimer VIII(4R,5S,6S)-3-[[(3S,5S)-1-[3-[[[(2S,4S)-4-[[(4R,5S)-2-Carboxy-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4,5-dihydro-4-methyl-1H-pyrrol-3-yl]thio]-2-pyrrolidinyl]carbonyl]amino]benzoyl]-5-[[(3-carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-1-[3-[[[(2S,4S)-4-[[(4R,5S)-2-carboxy-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4,5-dihydro-4-methyl-1H-pyrrol-3-yl]thio]-2-pyrrolidinyl]carbonyl]amino]benzoyl]-5-[[(3-carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, (4R,5S,6S)-2602483-58-7
데이터베이스 식별자
- CAS
2602483-58-7- PubChem CID
- 169490891
- UNII
- 5DLD9D8NGD
물성
구조 계산 물성
- XLogP
- -0.6
- 극성 표면적
- 363 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 18
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 66
- 형식 전하
- 0
- 복잡도
- 2,070
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