Atorvastatin Acetonide tert-Butyl Ester

HCID 10168503CAS 1001659-85-3

기본 정보

표준 SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIKey: NPPZOMYSGNZDKY-ROJLCIKYSA-N
분자식: C40H47FN2O5
평균 분자량: 654.8 g/mol
단동위원소 질량: 654.34690082

이름 및 식별자

우선 이름: Atorvastatin Acetonide tert-Butyl Ester
IUPAC: tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
영어명: Atorvastatin Acetonide tert-Butyl Ester
분자식: C40H47FN2O5
분자량: 654.81

이름 및 동의어

Atorvastatin Acetonide tert-Butyl Ester0PTA8HGH1F1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-1,3-Dioxane-4-acetic acid, 6-(2-(2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-RefChem:1077337700-258-0125971-95-1tert-Butyl 2-((4R,6R)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetateMFCD04039904UNII-0PTA8HGH1Ftert-Butyl (4R,6R)-2-[6-[2-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetatetert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

이름 더 보기

Atorvastatin EP IMpurity I(4R-cis)-1,1-diMethylethyl-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(phenylaMino)carbonyl]-1H-pyrro-1-yl]ethyl]-2,2-diMethyl-1,3-dioxane-4-acetateAtorvastatin intermediate L1Atorvastatin calciuM interMediate(4R-CIS)-1,1-DIMETHYLETHYL-6-(2-(2-(4-FLUOROPHENYL)-5-(1-ISOPROPYL)-3-PHENYL-4-((PHENYLAMINO)CARBONYL)-1H-PYRROL-1-YL)tert-butyl (4r,6r)-2-[[[6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate(4r,6r)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic acid 1,1-dimethylethyl estertert Rtert-Butyl (4R,6R)-2Atorvastatin USP RC I

EC 700-258-0(4R,6R)-6-(2-(2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxane-4-acetic acid 1,1-dimethylethyl ester1001659-85-3C40H47FN2O5tert-Butyl 2-[(4R,6R)-6-[2-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetateAtorvastatin EP Impurity I;<br>USP Atorvastatin Related Compound I1,1-Dimethylethyl (4R-cis)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1-H-pyrrol-1-yl]ethyl]-2,2-di-methyl-1,3-dioxane-4-acetate1,1-Dimethylethyl (4R-cis)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1-H-pyrrol-1-yl]ethyl]-2,2-di-methyl-1,3-dioxane-4-acetate; Atorvastatin Related Compound I; Atorvastatin Calcium Impurity I; Atorvastatin Impurity I

데이터베이스 식별자

CAS: 1001659-85-3、125971-95-1
PubChem CID: 10168503
DTXSID: DTXSID70436296
UNII: 0PTA8HGH1F
EC Number: 700-258-0
Nikkaji: J3.152.684A

물성

구조 계산 물성

XLogP: 7.8
극성 표면적: 78.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 12
무거운 원자 수: 48
형식 전하: 0
복잡도: 1,040

물리화학적 성질

녹는점: 144 · 144-148 °C(lit.)
끓는 점: 678 · 678.0±55.0 °C(Predicted)
밀도: 1.14 · 1.14±0.1 g/cm3(Predicted)
저장 조건: Refrigerator
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 13.57 · 13.57±0.70(Predicted)
물리적 상태: 고체
색상: 하얀색
InChIKey: NPPZOMYSGNZDKY-ROJLCIKYSA-N
SMILES: O1[C@H](CCN2C(C(C)C)=C(C(NC3=CC=CC=C3)=O)C(C3=CC=CC=C3)=C2C2=CC=C(F)C=C2)C[C@H](CC(OC(C)(C)C)=O)OC1(C)C