Atorvastatin hemicalcium trihydrate

CAS Registry Number®

344423-98-9

CAS Name

Atorvastatin hemicalcium trihydrate

Molecular Formula

C33H35FN2O5.1/2Ca.3/2H2O

Cite this Page

Atorvastatin hemicalcium trihydrate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=344423-98-9 (retrieved 2024-11-22) (CAS RN: 344423-98-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C33H35FN2O5.Ca.H2O/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;1H2/t26-,27-;;/m1../s1

InChIKey

InChIKey=IHXNSKSKVAAEPI-AJUXDCMMSA-N

SMILES

C(NC1=CC=CC=C1)(=O)C=2C(=C(N(CC[C@H](C[C@H](CC(O)=O)O)O)C2C(C)C)C3=CC=C(F)C=C3)C4=CC=CC=C4.[Ca].O

Canonical SMILES

[Ca].O=C(O)CC(O)CC(O)CCN1C(C=2C=CC(F)=CC2)=C(C=3C=CC=CC3)C(C(=O)NC=4C=CC=CC4)=C1C(C)C.O

Other Names for this Substance

  • 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, calcium salt, hydrate (2:1:3), (βR,δR)-
  • 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, calcium salt (2:1), trihydrate, (βR,δR)-
  • Atorvastatin hemicalcium trihydrate
  • Atorvastatin hemicalcium sesquihydrate
  • Atorvastatin calcium sesquihydrate

Deleted or Replaced CAS Registry Numbers

1035205-53-8, 1574495-40-1