기본 정보
- CAS
121009-77-6- 표준 SMILES
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21- InChIKey
XWLXKKNPFMNSFA-HGQWONQESA-N- 분자식
- C25H40O6
- 평균 분자량
- 436.6 g/mol
- 단동위원소 질량
- 436.28248899
개요
Simvastatin hydroxy acid is a carbonyl compound.
이름 및 식별자
- 우선 이름
- Tenivastatin
- IUPAC
- (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
- 현지명
- 심바스타틴산
- 영어명
- simvastatin acid
- 분자식
- C25H40O6
- 분자량
- 436.58
이름 및 동의어
Simvastatin acidTenivastatin121009-77-6Simvastatin hydroxy acidSimvastatin carboxylic acidTenivastatinaTenivastatine9L6M5TH46B(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acidDTXSID608802491-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2,6-dimethyl-, (1S-(1alpha(betaS*,deltaS*),2alpha,6beta,8beta,8aalpha))-1-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2,6-dimethyl-, (betaR,deltaR,1S,2S,6R,8S,8aR)-
이름 더 보기
심바스타틴산Benazolin-ethyl Impurity 14Simvastatin Acid (Tenivastatin)Tenivastatincalcium Salt impurity (OR) Simvastatin impurity ASimvastatin Acid D6Q: What is Simvastatin Acid D6 Q: What is the CAS Number of Simvastatin Acid D6(βR,δR,1S)-8α-(2,2-Dimethyl-1-oxobutoxy)-1,2,6,7,8,8aβ-hexahydro-β,δ-dihydroxy-2β,6α-dimethyl-1β-naphthaleneheptanoic acid
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 104 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 694
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Metabolite of Simvastatin
LogP4.47
물리화학적 성질
- 끓는 점
- 607 · 607.0±55.0 °C(Predicted)
- 밀도
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.31 · 4.31±0.10(Predicted)
- EPA
- 1 · 1-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-?,?-dihydroxy-2,6-dimethyl-, (?R,?R,1S,2S,6R,8S,8aR)- (121009-77-6)
화학 및 산업
약리 정보
Tissue LocationsKidney
Cellular LocationsCytoplasm
공급사15 곳
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