(2S,5R,6R)-6-[[2-[[2-[[2-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl]-[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
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기본 정보
- CAS
174391-69-6- 표준 SMILES
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@@H]3N[C@@H](C(=O)O)C(C)(C)S3)c3ccc(O)cc3)[C@@H]3N[C@@H](C(=O)O)C(C)(C)S3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O- InChIKey
SZVIOUYQAQHOGB-HPZDDAMBSA-N- 분자식
- C48H57N9O15S3
- 평균 분자량
- 1,096.2 g/mol
이름 및 식별자
- 우선 이름
- (2S,5R,6R)-6-[[2-[[2-[[2-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl]-[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- IUPAC
- (2S,5R,6R)-6-[[2-[[2-[[2-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl]-[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- 영어명
- AMoxicillin TriMer
- 분자식
- C48H57N9O15S3
- 분자량
- 1096.22
이름 및 동의어
SCHEMBL31153241AMoxicillin TriMerAmoxicillin Impurity 34Amoxicillin Impurity M(EP)Amoxicillin Impurity N (EP) (n=3 Trimer)Amoxicillin Impurity M (EP) (n=3 Trimer)(2R,2'R,4S,4'S)-2,2'-((1R,4R,7R,10R,13R)-1-amino-14-(((2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino)-1,7,13-tris(4-hydroxyphenyl)-2,5,8,11,14-pentaoxo-3,6,9,12-tetraazatetradecane-4,10-diyl)bis(5,5-dimethylthiazolidin(2R,2'R,4S,4'S)-2,2'-((1R,4R,7R,10R,13R)-1-amino-14-(((2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino)-1,7,13-tris(4-hydroxyphenyl)-2,5,8,11,14-pentaoxo-3,6,9,12-tetraazatetradecane-4,10-diyl)bis(5,5-dimethylthiazolidine-4-carboxylic acid)(2R,2'R,4S,4'S)-2,2'-((1R,4R,7R,10R,13R)-1-Amino-14-(((2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino)-1,7,13-tris(4-hydroxyphenyl)-2,5,8,11,14-pentaoxo-3,6,9,12-tetraazatetradecane-4,10-diyl)bis(5,5-dimethylthiazolidine-4-carboxylic acid) (Amoxicillin Impurity)
물성
구조 계산 물성보충 중
- XLogP
- -6
- 극성 표면적
- 470 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 21
- 회전 가능 결합 수
- 18
- 무거운 원자 수
- 75
- 형식 전하
- 0
- 복잡도
- 2,240
물리화학적 성질
- 끓는 점
- 1521.6 · 1521.6±65.0 °C(Predicted)
- 밀도
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- 용해도
- Aqueous Acid (Slightly), Chloroform (Slightly), Methanol (Slightly), Water (Slightly)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 1.93 · 1.93±0.60(Predicted)
- 색상
- 흰색에서 황백색까지
- 안정성
- 흡습성, 온도에 민감함
- InChIKey
- SZVIOUYQAQHOGB-HPZDDAMBSA-N
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