Atorvastatin 3-Isopropyl Ether tert-Butyl Ester - CAS 1797009-04-1
Catalog: |
BB074285 |
Product Name: |
Atorvastatin 3-Isopropyl Ether tert-Butyl Ester |
CAS: |
1797009-04-1 |
Synonyms: |
Atorvastatin 3-Isopropyl Ether tert-Butyl Ester; tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-propan-2-yloxyheptanoate; (3R,5R)-tert-butyl 7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-5-hydroxy-3-isopropoxyheptanoate |
IUPAC Name: | tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-propan-2-yloxyheptanoate |
Molecular Weight: | 656.83 |
Molecular Formula: | C40H49FN2O5 |
Canonical SMILES: | CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC(C)(C)C)OC(C)C)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 |
InChI: | InChI=1S/C40H49FN2O5/c1-26(2)37-36(39(46)42-31-16-12-9-13-17-31)35(28-14-10-8-11-15-28)38(29-18-20-30(41)21-19-29)43(37)23-22-32(44)24-33(47-27(3)4)25-34(45)48-40(5,6)7/h8-21,26-27,32-33,44H,22-25H2,1-7H3,(H,42,46)/t32-,33-/m1/s1 |
InChI Key: | IMQWAKSVBWXUSX-CZNDPXEESA-N |
Complexity: | 981 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 2 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 656.36255083 |
Formal Charge: | 0 |
Heavy Atom Count: | 48 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 656.36255083 |
Rotatable Bond Count: | 16 |
Topological Polar Surface Area: | 89.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 7.6 |
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