기본 정보
- CAS
127910-58-1- 표준 SMILES
C[C@H](O)[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21- InChIKey
PEIPDDGCLUETGA-DKAWXBQCSA-N- 분자식
- C24H36O6
- 평균 분자량
- 420.5 g/mol
- 단동위원소 질량
- 420.25118886
이름 및 식별자
- 우선 이름
- (S,S)-3-Hydroxy Lovastatin
- IUPAC
- [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate
- 현지명
- [1S-[1α(2R*,3R*),3α,7β,8β(2S*,4S*),8aβ]]-3-Hydroxy-2-MethylbutanoicAcid1,2,3,7,8,8a-hexahydro-3,7-diMethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-일)에틸]-1-나프탈레닐에스테르
- 영어명
- [1S-[1α(2R*,3R*),3α,7β,8β(2S*,4S*),8aβ]]-3-Hydroxy-2-Methylbutanoic Acid 1,2,3,7,8,8a-hexahydro-3,7-diMethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran- 2-yl)ethyl]-1-naphthalenyl Ester
- 분자식
- C24H36O6
- 분자량
- 420.54
이름 및 동의어
(S,S)-3-Hydroxy Lovastatin127910-58-1[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate2-yl)ethyl]-1-naphthalenyl EsterDTXSID70857785[1S-[1alpha(2R*,3R*),3alpha,7beta,8beta(2S*,4S*),8abeta]]-3-Hydroxy-2-Methylbutanoic Acid 1,2,3,7,8,8a-hexahydro-3,7-diMethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-[1S-[1alpha(2R*,3R*),3alpha,7beta,8beta(2S*,4S*),8abeta]]-3-Hydroxy-2-methylbutanoic Acid 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran- 2-yl)ethyl]-1-naphthalenyl Ester(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S,3S)-3-hydroxy-2-methylbutanoate[1S-[1α(2R*,3R*),3α,7β,8β(2S*,4S*),8aβ]]-3-Hydroxy-2-MethylbutanoicAcid1,2,3,7,8,8a-hexahydro-3,7-diMethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-일)에틸]-1-나프탈레닐에스테르
물성
구조 계산 물성
- XLogP
- 3.1
- 극성 표면적
- 93.1 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 698
물리화학적 성질
- 끓는 점
- 616.875 · 616.875±55.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.173 · 1.173±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 13.494 · 13.494±0.40(predicted)
화학 및 산업
응용 분야
용도(S,S)-3-Hydroxy Lovastatin is a metabolite of Lovastatin (L472225).
공급사7 곳
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