CAS 355806-00-7

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Also known as: 355806-00-7, Rosuvastatin tert-butyl ester, Ent-rosuvastatin tert-butyl ester, 615263-60-0, (3r,5s,6e)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[(methanesulfonyl) methylamino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid tert-butyl ester, Tert-butyl (e,3r,5s)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

Molecular Formula

C₂₆H₃₆FN₃O₆S

Molecular Weight

537.6 g/mol

InChI Key

IJHZGLLGELSZAF-OKLSWEBGSA-N

1 2D Structure

CAS 355806-00-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

2.1.2 InChI

InChI=1S/C26H36FN3O6S/c1-16(2)23-21(13-12-19(31)14-20(32)15-22(33)36-26(3,4)5)24(17-8-10-18(27)11-9-17)29-25(28-23)30(6)37(7,34)35/h8-13,16,19-20,31-32H,14-15H2,1-7H3/b13-12+/t19-,20-/m1/s1

2.1.3 InChI Key

IJHZGLLGELSZAF-OKLSWEBGSA-N

2.1.4 Canonical SMILES

CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C

2.1.5 Isomeric SMILES

CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 355806-00-7

2. Rosuvastatin Tert-butyl Ester

3. Ent-rosuvastatin Tert-butyl Ester

4. 615263-60-0

5. (3r,5s,6e)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[(methanesulfonyl) Methylamino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic Acid Tert-butyl Ester

6. Tert-butyl (e,3r,5s)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

7. Schembl1025729

8. Schembl1025730

9. Amy4204

10. Dtxsid10467120

11. Bcp13063

12. Mfcd08460212

13. Zinc67665366

14. Akos015841661

15. Akos015896307

16. Ac-3415

17. As-15047

18. Cs-0144285

19. A24806

20. D97190

21. 806b007

22. J-524818

23. (3r,5r)-tert-butyl Rosuvastatin (rosuvastatin Impurity)

24. (3r,5s,6e)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[(methanesulfonyl) Methylamino]-pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic Acid Tert-butyl Ester

25. (3r,5s,6e)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[(methanesulfonyl) Methylamino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic Acid Tert-butyl Est

26. (3r,5s,e)-tert-butyl 7-(4-(4-fluorophenyl)-6-isopropyl-2-(n-methylmethylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoate

27. Rel-tert-butyl (3r,5s,e)-7-(4-(4-fluorophenyl)-6-isopropyl-2-(n-methylmethylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoate

28. Rel-tert-butyl(3r,5s,e)-7-(4-(4-fluorophenyl)-6-isopropyl-2-(n-methylmethylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoate

29. Tert-butyl (3r,5s,6e)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

30. Tert-butyl (6e)-7-{4-(4-flurophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}(3r,5s)-3,5-dihydroxyhept-6-enoate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₆FN₃O₆S
Molecular Weight	537.6 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	12
Exact Mass	537.23088521 g/mol
Monoisotopic Mass	537.23088521 g/mol
Topological Polar Surface Area	138 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	865
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1