Chemical identity

Ibuprofen Acyl Glucuronide (Mixture of Diastereomers)

CAS 115075-59-7 · C19H26O8

01Identity

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

Lazychem IDLC-16883
PubChem CID163959
NameIbuprofen Acyl Glucuronide (Mixture of Diastereomers)
CAS RN115075-59-7
Molecular formulaC19H26O8
Molecular weight382.41 g/mol
IUPAC name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-((2-(4-isobutylphenyl)propanoyl)oxy)tetrahydro-2H-pyran-2-carboxylic acid
InChIKeyABOLXXZAJIAUGR-JPMMFUSZSA-N

02Structure identifiers

2D structurePubChem CID 163959
2D structure: Ibuprofen Acyl Glucuronide (Mixture of Diastereomers), CAS 115075-59-7
Structure of Ibuprofen Acyl Glucuronide (Mixture of Diastereomers) (CAS 115075-59-7). LazyChem record. Source identity: PubChem CID 163959. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC19H26O8
InChIKeyABOLXXZAJIAUGR-JPMMFUSZSA-N
Ring count2
Defined stereocentres5
Unassigned stereocentres1
SMILESCC(C)CC1=CC=C(C=C1)C(C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChIInChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1

03Stereochemistry

The published structure contains 5 defined and 1 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres52D structure
Unassigned stereocentres12D structure
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 64Before 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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 115075-59-7 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 115075-59-7 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Ibuprofen

View API and impurity family

Other names

  • 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid
  • IBUPROFEN ACYL-B-D-GLUCURONIDE
  • beta-D-Glucopyranuronic acid, 1-[alpha-methyl-4-(2-methylpropyl)benzeneacetate]
  • (RS)-Ibuprofen acyl-beta-D-glucuronide
  • Ibuprofen glucuronide
  • Ibuprofen acyl glucuronide
  • (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid

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