Chemical identity

2-Hydroxy Atorvastatin tert-Butyl Ester

CAS 1346599-89-0 · C37H43FN2O6

01Identity

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

Lazychem IDLC-07070
PubChem CID71748896
Name2-Hydroxy Atorvastatin tert-Butyl Ester
CAS RN1346599-89-0
Molecular formulaC37H43FN2O6
Molecular weight630.76 g/mol
IUPAC nametert-butyl (3R,5R)-7-(2-(4-fluorophenyl)-4-((2-hydroxyphenyl)carbamoyl)-5-isopropyl-3-phenyl-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate
InChIKeySPLSOBSINHEOSA-VSGBNLITSA-N

02Structure identifiers

2D structurePubChem CID 71748896
Two-dimensional chemical structure of 2-Hydroxy Atorvastatin tert-Butyl Ester, CAS 1346599-89-0
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon, has 2 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres2
Unassigned stereocentres0
Ring count4
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4O
InChINot listed
Formula from structureC37H43FN2O6
Molecular weight from structure630.76 g/mol

03Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres2Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

2 records

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.

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 1346599-89-0 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1346599-89-0 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 95
  • 2-Hydroxy Atorvastatin tert-Butyl Ester
  • 1346599-89-0
  • tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

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