Chemical identity

16alpha,17,21-Trihydroxy-pregna-1,4,9(11)-triene-3,20-dione

CAS 39672-76-9 · C21H26O5

01Identity

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

Lazychem IDLC-08878
PubChem CID10937235
Name16alpha,17,21-Trihydroxy-pregna-1,4,9(11)-triene-3,20-dione
CAS RN39672-76-9
Molecular formulaC21H26O5
Molecular weight358.43 g/mol
IUPAC name(8S,10S,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one
InChIKeyNBMLXCZPHIKRLO-OWHLRFHBSA-N

02Structure identifiers

2D structurePubChem CID 10937235
Two-dimensional chemical structure of 16alpha,17,21-Trihydroxy-pregna-1,4,9(11)-triene-3,20-dione, CAS 39672-76-9
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aliphatic carbon, has 6 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres6
Unassigned stereocentres0
Ring count4
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESC[C@]12CC=C3[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C
InChINot listed
Formula from structureC21H26O5
Molecular weight from structure358.43 g/mol

03Stereochemistry

The published structure contains 6 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres6Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully 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 / RCSNO EXACT MATCH FOUNDCAS 39672-76-9 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 39672-76-9 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

Budesonide

View API and impurity family

Other names

  • Budesonide Impurity 11
  • 16alpha,17,21-Trihydroxy-pregna-1,4,9(11)-triene-3,20-dione
  • 39672-76-9
  • 16?,17,21-Trihydroxy-pregna-1,4,9(11)-triene-3,20-dione
  • Budesonide Impurity N2
  • SCHEMBL10629704
  • (8S,10S,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one
  • CS-0166441
  • 16
  • A,17,21-Trihydroxy-pregna-1,4,9(11)-triene-3,20-dione
  • (8S,10S,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one? (Budesonide Impurity

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