Chemical identity

Atorvastatin Di-Acetonide Tert Butyl Ester

CAS 1116118-82-1 · C50H64FN3O8

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-07063
PubChem CID25190346
NameAtorvastatin Di-Acetonide Tert Butyl Ester
CAS RN1116118-82-1
Molecular formulaC50H64FN3O8
Molecular weight854.07 g/mol
IUPAC nametert-butyl 2-((4R,6R)-6-(2-(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)acetamido)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate
InChIKeyQALXDCUXGCUEBT-JUFVCXMFSA-N

02Structure identifiers

2D structurePubChem CID 25190346
Two-dimensional chemical structure of Atorvastatin Di-Acetonide Tert Butyl Ester, CAS 1116118-82-1
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 6 rings, includes aromatic atoms, includes aliphatic carbon, has 4 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres4
Unassigned stereocentres0
Ring count6
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)NCC[C@@H]3C[C@@H](OC(O3)(C)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)F)C5=CC=CC=C5)C(=O)NC6=CC=CC=C6
InChINot listed
Formula from structureC50H64FN3O8
Molecular weight from structure854.07 g/mol

03Stereochemistry

The published structure contains 4 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres4Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 16Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 1116118-82-1 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1116118-82-1 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Atorvastatin

View API and impurity family

Other names

  • Atorvastatin Impurity 69 / Atorvastatin Di-Acetonide Tert Butyl Ester
  • Atorvastatin Impurity 69
  • Atorvastatin Di-Acetonide Tert Butyl Ester
  • 1116118-82-1
  • tert-Butyl 2-((4R,6R)-6-(2-(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)acetamido)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate
  • tert-butyl 2-[(4R,6R)-6-[2-[[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]acetyl]amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
  • 1,1-Dimethylethyl (4R,6R)-6-[2-[[2-[(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-dioxan-4-yl]acetyl]amino]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate
  • XED67UN7WL
  • SCHEMBL1978892
  • Atorvastatin Impurity cent yen
  • 1,3-Dioxane-4-acetic acid, 6-[2-[[2-[(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-dioxan-4-yl]acetyl]amino]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources