(1S,3R,7S,8S,8aR)-3-Hydroperoxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
기본 정보
- CAS
1092716-42-1- 표준 SMILES
CCC(C)(C)C(=O)O[C@H]1C[C@@](C)(OO)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21- InChIKey
FOGQBCWWWLNSOK-IZNVKPSSSA-N- 분자식
- C25H38O7
- 평균 분자량
- 450.6 g/mol
- 단동위원소 질량
- 450.26175355
이름 및 식별자
- 우선 이름
- (1S,3R,7S,8S,8aR)-3-Hydroperoxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
- IUPAC
- [(1S,3R,7S,8S,8aR)-3-hydroperoxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
- 영어명
- 3(R)-Hydroperoxy Simvastatin
- 분자식
- C25H38O7
- 분자량
- 450.57
이름 및 동의어
1092716-42-1(1S,3R,7S,8S,8aR)-3-Hydroperoxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate[(1S,3R,7S,8S,8aR)-3-hydroperoxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate(1S,3R,7S,8S,8aR)-3-hydroperoxy-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate(3R)-Hydroxperoxy SimvastatinDTXSID70857826Simvastatin Impurity 53Simvastatin Impurity 13Simvastatin Impurity 20(1S,3R,7S,8aR)-8-(2-((2R,4R)3(R)-Hydroperoxy SiMvastatin2,2-DiMethylbutanoic Acid (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-3-hydroperoxy-3,7-diMethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl Ester
이름 더 보기
Butanoic acid, 2,2-dimethyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3-hydroperoxy-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 102 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 770
물리화학적 성질
- 끓는 점
- 619.3 · 619.3±55.0 °C(Predicted)
- 밀도
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.84 · 11.84±0.70(Predicted)
화학 및 산업
응용 분야
용도3(R)-Hydroperoxy Simvastatin is the oxidative degradation product of Simvastatin (S485000).
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