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기본 정보
- CAS
121624-18-8- 표준 SMILES
C=C1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)CC)C1- InChIKey
WDTQWJUBUXHODX-BGYTUHEHSA-N- 분자식
- C25H36O5
- 평균 분자량
- 416.558 g/mol
- 단동위원소 질량
- 416.25627425
이름 및 식별자
- 우선 이름
- 6-Exomethylenesimvastatin
- IUPAC
- (1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxooxan-2-yl]ethyl}-7-methyl-3-methylidene-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
- 현지명
- 6'-엑소메틸렌심바스타틴
- 영어명
- 6'-Exomethylene simvastatin
- 분자식
- C25H36O5
- 분자량
- 416.55
이름 및 동의어
6'-엑소메틸렌심바스타틴Simvastatin Impurity ISimvastatin Impurity 216'-Exomethylene simvastatinWDTQWJUBUXHODX-BGYTUHEHSA-N6Exomethylene Simvastatin DiscontinuedCaprylic Acid Impurity 2 (Caprylic Acid EP Impurity B)(Heptanoic Acid)[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-methylidene-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate2,2-Dimethylbutanoic Acid (1S,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-7-methyl-3-methylene-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl EsterButanoic acid, 2,2-dimethyl-, (1S,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-7-methyl-3-methylene-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester
데이터베이스 식별자
- CAS
121624-18-8- PubChem CID
- 15925972
- DTXSID
DTXSID10153319- ChEMBL
CHEMBL3544663- UNII
- 72UQ8975UG
물성
물리화학적 성질
- 끓는 점
- 573.3 · 573.3±50.0 °C(Predicted)
- 밀도
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- 용해도
- soluble in Dichloromethane, Ether, Ethyl Acetate, Methanol
- 산도 계수 (pKa)
- 13.49 · 13.49±0.40(Predicted)
화학 및 산업
공급사11 곳
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