Chemical identity

Simvastatin, 1-Pyreneacetyl Ester

CAS 193682-18-7 · C43H50O7

01Identity

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

Lazychem IDLC-28127
PubChem CID46782921
NameSimvastatin, 1-Pyreneacetyl Ester
CAS RN193682-18-7
Molecular formulaC43H50O7
Molecular weight678.9 g/mol
IUPAC name(2-oxo-2-pyren-1-ylethyl) (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
InChIKeyWAGCOTZTJMQDOW-TXXDJFRHSA-N

02Structure identifiers

2D structurePubChem CID 46782921
Two-dimensional chemical structure of Simvastatin, 1-Pyreneacetyl Ester, CAS 193682-18-7
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 7 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres7
Unassigned stereocentres0
Ring count6
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)OCC(=O)C3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3)O)O)C
InChINot listed
Formula from structureC43H50O7
Molecular weight from structure678.9 g/mol

03Stereochemistry

The published structure contains 7 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres7Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 128Before 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 193682-18-7 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 193682-18-7 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

Simvastatin

View API and impurity family

Other names

  • Simvastatin, 1-Pyreneacetyl Ester
  • 193682-18-7
  • (2-oxo-2-pyren-1-ylethyl) (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
  • DTXSID40676142
  • DB-282150
  • 2-OXO-2-(1-PYRENYL)ETHYL (3R,5R)-7-{(1S,2S,6R,8S,8AR)-8-[(2,2-DIMETHYLBUTANOYL)OXY]-2,6-DIMETHYL-1,2,6,7,8,8A-HEXAHYDRO-1-NAPHTHALENYL}-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