Cas no 1316291-19-6 (Atorvastatin Cyclic Sodium Salt (Isopropyl) Impurity)

Atorvastatin Cyclic Sodium Salt (Isopropyl) Impurity structure
1316291-19-6 structure
Product Name:Atorvastatin Cyclic Sodium Salt (Isopropyl) Impurity
CAS No:1316291-19-6
MF:C33H34FN2NaO7
MW:612.620443820953
CID:4554329
Update Time:2025-11-12

Atorvastatin Cyclic Sodium Salt (Isopropyl) Impurity Chemical and Physical Properties

Names and Identifiers

    • Atorvastatin Cyclic Sodium Salt (Isopropyl) Impurity
    • Sodium 4-(7-(4-fluorophenyl)-7-hydroxy-1b-isopropyl-7a-phenyl-1a-(phenylcarbamoyl)hexahydro-1aH-oxireno[2',3':3,4]pyrrolo[2,1-b][1,3]oxazin-3-yl)-3-hydroxybutanoate
    • Sodium;4-[5-(4-fluorophenyl)-5-hydroxy-4-phenyl-2-(phenylcarbamoyl)-1-propan-2-yl-3,10-dioxa-6-azatr
    • Atorvastatin Epoxy Pyrrolooxazin 6-hydroxy analog
    • Inchi: 1S/C33H35FN2O7.Na/c1-21(2)33-31(29(40)35-25-11-7-4-8-12-25)30(43-31,22-9-5-3-6-10-22)32(41,23-13-15-24(34)16-14-23)36(33)18-17-27(42-33)19-26(37)20-28(38)39;/h3-16,21,26-27,37,41H,17-20H2,1-2H3,(H,35,40)(H,38,39);/q;+1/p-1
    • InChI Key: OWLRXFXFFHQDSQ-UHFFFAOYSA-M
    • SMILES: [Na+].FC1C=CC(=CC=1)C1(C2(C3C=CC=CC=3)C(C(NC3C=CC=CC=3)=O)(C3(C(C)C)N1CCC(CC(CC(=O)[O-])O)O3)O2)O

Computed Properties

  • Exact Mass: 612.224774g/mol
  • Monoisotopic Mass: 612.224774g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 44
  • Rotatable Bond Count: 9
  • Complexity: 1050
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 6
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 135
  • Molecular Weight: 612.6g/mol

Experimental Properties

  • Melting Point: >150°C (dec.)
  • Boiling Point: NA

Atorvastatin Cyclic Sodium Salt (Isopropyl) Impurity Security Information

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Atorvastatin Cyclic Sodium Salt (Isopropyl) Impurity Spectrogram

13C NMR
13C NMR
1H NMR 300 MHz DMSO
1H NMR
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