기본 정보
- CAS
87770-13-6- 표준 SMILES
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2CCC(C)C(CC[C@@H]3C[C@@H](O)CC(=O)O3)C21- InChIKey
RCXGNJNDQYAWDC-SPZFCNDCSA-N- 분자식
- C25H42O5
- 평균 분자량
- 422.6 g/mol
- 단동위원소 질량
- 422.30322444
개요
structure given in first source
이름 및 식별자
- 우선 이름
- L 647318
- IUPAC
- [(1S,3S,4aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
- 영어명
- L-647318
- 분자식
- C25H42O5
- 분자량
- 422.6
이름 및 동의어
87770-13-6L-647318L-647,318Butanoic acid, 2,2-dimethyl-, decahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1S-(1alpha,3alpha,4aalpha,7beta,8beta(2S*,4S*),8abeta))-RefChem:151646L 647318[(1S,3S,4aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-oxan-2-yl]ethyl]-3,7-dimethyl-decalin-1-yl] 2,2-dimethylbutanoate[(1S,3S,4aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate[(1S,3S,4As,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoateDTXSID001007784(1S,3S,4aS)-8-{2-[(2R,4R)-4-Hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyldecahydronaphthalen-1-yl 2,2-dimethylbutanoate8-[2-(4-Hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyldecahydronaphthalen-1-yl 2,2-dimethylbutanoate
이름 더 보기
318(4R)-Tetrahydro-4α-hydroxy-6β-[2-[[(1S,8aβ)-decahydro-2β,6α-dimethyl-8α-(2,2-dimethylbutyryloxy)naphthalen]-1β-yl]ethyl]-2H-pyran-2-one2,2-Dimethylbutyric acid [(1S,8aα)-decahydro-3β,7α-dimethyl-8α-[2-[[(2R)-tetrahydro-4β-hydroxy-6-oxo-2H-pyran]-2α-yl]ethyl]naphthalen]-1β-yl ester
물성
구조 계산 물성
- XLogP
- 5.9
- 극성 표면적
- 72.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 615
물리화학적 성질
- 끓는 점
- 541.8 · 541.8±30.0 °C(Predicted)
- 밀도
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.5 · 13.50±0.40(Predicted)
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationCompounds that inhibit HYDROXYMETHYLGLUTARYL COA REDUCTASES. They have been shown to directly lower CHOLESTEROL synthesis.
공급사3 곳
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