기본 정보
- CAS
147214-63-9- 표준 SMILES
Cc1c(O)cc(O)c2c1C(=O)OC[C@H](NC(=O)[C@@H]1[C@H](O)CCN1C(=O)C(N)CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)CSC2- InChIKey
HMHQWJDFNVJCHA-ZPGBQQFCSA-N- 분자식
- C26H35N5O12S
- 평균 분자량
- 641.6 g/mol
- 단동위원소 질량
- 641.20029256
개요
Cyclothialidine is a peptide.
이름 및 식별자
- 우선 이름
- (2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-(2-amino-3-hydroxypropanoyl)-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid
- IUPAC
- (2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-(2-amino-3-hydroxypropanoyl)-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid
- 현지명
- 사이클로티알리딘
- 영어명
- cyclothialidine
- 분자식
- C26H35N5O12S
- 분자량
- 641.65
이름 및 동의어
C12057(2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-(2-amino-3-hydroxypropanoyl)-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid(2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-(2-amino-3-hydroxy-propanoyl)-3-hydroxy-pyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acidAC1L9EWBCHEMBL4286501SCHEMBL29801513CHEBI:29566GTPL10988DTXSID00933066Q27110149N-[Hydroxy(6,12,14-trihydroxy-7-{[hydroxy(3-hydroxy-1-serylpyrrolidin-2-yl)methylidene]amino}-11-methyl-10-oxo-1,3,4,7,8,10-hexahydro-9,2,5-benzoxathiazacyclododecin-4-yl)methylidene]alanineN-{Hydroxy[(4R,7S)-6,12,14-trihydroxy-7-({hydroxy[(2S,3R)-3-hydroxy-1-serylpyrrolidin-2-yl]methylidene}amino)-11-methyl-10-oxo-1,3,4,7,8,10-hexahydro-9,2,5-benzoxathiazacyclododecin-4-yl]methylidene}-L-alanine
물성
구조 계산 물성
- XLogP
- -4.5
- 극성 표면적
- 303 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 44
- 형식 전하
- 0
- 복잡도
- 1,110
물리화학적 성질
- 끓는 점
- 1253.4 · 1253.4±65.0 °C(Predicted)
- 밀도
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 3.61 · 3.61±0.10(Predicted)
화학 및 산업
공급사3 곳
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
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