Chemical identity

Carvedilol 8-Hydroxy 8-O-beta-D-Glucuronide

CAS 131087-99-5 · C30H34N2O11

01Identity

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

Lazychem IDLC-09586
PubChem CID169441592
NameCarvedilol 8-Hydroxy 8-O-beta-D-Glucuronide
CAS RN131087-99-5
Molecular formulaC30H34N2O11
Molecular weight598.6 g/mol
IUPAC name5-[2-Hydroxy-3-[[2-(2-methoxyphenoxy)ethyl]amino]propoxy]-9H-carbazol-1-yl β-D-glucopyranosiduronic acid
InChIKeyVNOMSNHAOHVOPZ-PADXFKBFSA-N

02Structure identifiers

2D structurePubChem CID 169441592
Two-dimensional chemical structure of Carvedilol 8-Hydroxy 8-O-beta-D-Glucuronide, CAS 131087-99-5
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon, has 5 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres5
Unassigned stereocentres1
Ring count5
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESCOC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=C(N3)C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
InChINot listed
Formula from structureC30H34N2O11
Molecular weight from structure598.6 g/mol

03Stereochemistry

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

Defined centres5Structure assigned
Unassigned centres1Structure unspecified
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.

04Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Carvedilol 8-Hydroxy 8-O-beta-D-Glucuronide with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Carvedilol 8-Hydroxy 8-O-beta-D-Glucuronide, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C30H33N3O12
Candidate SMILES
COc1ccccc1OCCN(CC(O)COc1cccc2[nH]c3c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cccc3c12)N=O

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

05India 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 131087-99-5 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 131087-99-5 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.

06Names and relationships

Associated parent compound

Carvedilol

View API and impurity family

Other names

  • (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]-9H-carbazol-1-yl]oxy]oxane-2-carboxylic acid
  • 131087-99-5
  • 8-Hydroxy Carvedilol 8-O-?-D-Glucuronide
  • 8-Hydroxycarvedilol-glucuronide (M17)
  • 8-Hydroxy Carvedilol 8-O-beta-D-Glucuronide

Related records from the same parent family

07Documented 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.

08Sources