기본 정보
- CAS
101312-92-9- 표준 SMILES
C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O- InChIKey
LLYYNOVSVPBRGV-MVNKZKPCSA-N- 분자식
- C31H52N2O5S
- 평균 분자량
- 564.8 g/mol
- 단동위원소 질량
- 564.35969394
개요
Valnemulin is a small molecule drug. Valnemulin has a monoisotopic molecular weight of 564.36 Da.
이름 및 식별자
- 우선 이름
- Valnemulin
- IUPAC
- [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate
- 현지명
- 발네물린
- 영어명
- VALNEMULIN
- 분자식
- C31H52N2O5S
- 분자량
- 564.82
이름 및 동의어
Valnemulin101312-92-9valnemulinavalnemulineDTXSID20467512AHC415BQGvalnemulinum[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetateDTXCID0026751((1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo(5.4.3.01,8)tetradecanyl) 2-(1-(((2R)-2-amino-3-methylbutanoyl)amino)-2-methylpropan-2-yl)sulfanylacetateRefChem:56295Econor
이름 더 보기
발네물린supplier valnemulin2-[[2-[[(2R)-2-Amino-3-methyl-1-oxobutyl]amino]-1,1-dimethylethyl]thio]acetic Acid (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-Ethenyldecahydro-5-hydroxy-4,6,9,10- tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl EsterAcetic acid, 2-[[2-[[(2R)-2-amino-3-methyl-1-oxobutyl]amino]-1,1-dimethylethyl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester
물성
구조 계산 물성
- XLogP
- 5.3
- 극성 표면적
- 144 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 969
실험 및 물리화학적 성질
Collision Cross Section233.3 Ų [M+H]+ [CCS Type: TW]
물리화학적 성질
- 녹는점
- 140 · 140-143°C
- 끓는 점
- 672.7 · 672.7±55.0 °C(Predicted)
- 밀도
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- DMF: Soluble; DMSO: Soluble; Ethanol: Soluble; Methanol: Soluble
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 14.65 · 14.65±0.70(Predicted)
화학적 성질
White to Off-White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
화학 및 산업
약리 정보
ATC CodeQJ - Antiinfectives for systemic use
응용 분야
개요Valnemulin is a broad-spectrum pleuromutilin antibiotic that binds to peptidyl transferase in the 50S ribosomal subunit. It has been used in veterinary medicine to treat swine diseases including, B. hyodysenteriae and M. hyopneumoniae.
용도Valnemulin is a semi-synthetic pleuromutilin prepared by sequential reaction of pleuromutilin tosylate with 2-amino-1,1-dimethylethylthiol, coupling the free amine with a protected valine and then deprotection to provide the final product. Valnemulin is a broad spectrum antibiotic used to control gastrointestinal infections in animals and shows no cross resistance to other antibiotic classes. Like all the pleuromutilins, valnemulin inhibits protein synthesis by binding to domain V of 23S RNA.
공급사39 곳
Shaanxi LonierHerb Bio Technology Co Ltd+86-86-+86-86-029-87551862 15002946897 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
湖北海克斯生化有限公司17362916295; 17362916295 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
湖北辰心化工有限公司18696113233 · [email protected]
湖北威德利化学试剂有限公司17771473825 13385289472 · [email protected]
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