기본 정보
- 표준 SMILES
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21- InChIKey
RYMZZMVNJRMUDD-UHFFFAOYSA-N- 분자식
- C25H38O5
- 평균 분자량
- 418.6 g/mol
- 단동위원소 질량
- 418.27192431
이름 및 식별자
- 우선 이름
- 8-(2-(4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate
- IUPAC
- [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
이름 및 동의어
892395-81-2DTXSID608610188-(2-(4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoateRefChem:311603DTXCID80208643Simvastatin D6Statin8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoateKolestevan2,2-dimethylbutanoic acid [8-[2-(4-hydroxy-6-oxo-2-oxanyl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] esterC25H38O5
이름 더 보기
Simvastatin (MK-733)SCHEMBL5672857CHEMBL1414674CHEBI:91894RYMZZMVNJRMUDD-UHFFFAOYSA-NHMS3268B03HMS3369B21HMS5080O07
데이터베이스 식별자
- CAS
892395-81-2- PubChem CID
- 4677798
- DTXSID
DTXSID60861018- ChEMBL
CHEMBL1414674- ChEBI
CHEBI:91894
물성
구조 계산 물성
- XLogP
- 4.7
- 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
- 706
실험 및 물리화학적 성질
Kovats Retention Index3221.9
관련 반응
2건
연결된 노트
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