클로로비오신
Clorobiocin
기본 정보
- CAS
39868-96-7- 표준 SMILES
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C- InChIKey
FJAQNRBDVKIIKK-LFLQOBSNSA-N- 분자식
- C35H37ClN2O11
- 평균 분자량
- 697.1 g/mol
- 단동위원소 질량
- 696.2085877
개요
Clorobiocin is an aminocoumarin antibiotic, similar to [novobiocin] and coumermycin A1.
이름 및 식별자
- 우선 이름
- Clorobiocin
- IUPAC
- [(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
- 현지명
- 클로로비오신
- 영어명
- clorobiocin
- 분자식
- C35H37ClN2O11
- 분자량
- 697.133
이름 및 동의어
ClorobiocinChlorobiocin39868-96-7DTXSID401028112[(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate[(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxo-chromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyl-tetrahydropyran-4-yl] 5-methyl-1H-pyrrole-2-carboxylate((3R,4S,5R,6S)-6-(8-chloro-4-hydroxy-3-((4-hydroxy-3-(3-methylbut-2-enyl)benzoyl)amino)-2-oxo-chromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyl-tetrahydropyran-4-yl) 5-methyl-1H-pyrrole-2-carboxylate((3R,4S,5R,6S)-6-(8-chloro-4-hydroxy-3-((4-hydroxy-3-(3-methylbut-2-enyl)benzoyl)amino)-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl) 5-methyl-1H-pyrrole-2-carboxylateRefChem:127103DTXCID101513679Antibiotic RP 18,631NSC 227186
이름 더 보기
클로로비오신18631RPRP-18631Antibiotic RP-18631
물성
구조 계산 물성
- XLogP
- 5.3
- 극성 표면적
- 186 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 49
- 형식 전하
- 0
- 복잡도
- 1,300
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 끓는 점
- 925.7 · 925.7±65.0 °C(Predicted)
- 밀도
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.5 · 4.50±1.00(Predicted)
관련 반응
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