Chemical identity

(16a)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4-diene-3,11,20-trione

CAS 3949-79-9 · C23H28O7

01Identity

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

Lazychem IDLC-08877
PubChem CID169432712
Name(16a)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4-diene-3,11,20-trione
CAS RN3949-79-9
Molecular formulaC23H28O7
Molecular weight416.47 g/mol
IUPAC name2-((8S,9S,10R,13S,14S,16R,17S)-16,17-Dihydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate
InChIKeySQUGFWXZIRTIBF-NKILBOSGSA-N

02Structure identifiers

2D structurePubChem CID 169432712
2D structure: (16a)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4-diene-3,11,20-trione, CAS 3949-79-9
Structure of (16a)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4-diene-3,11,20-trione (CAS 3949-79-9). LazyChem record. Source identity: PubChem CID 169432712. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC23H28O7
InChIKeySQUGFWXZIRTIBF-NKILBOSGSA-N
Ring count4
Defined stereocentres7
Unassigned stereocentres0
SMILESCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)O)O
InChIInChI=1S/C23H28O7/c1-12(24)30-11-19(28)23(29)18(27)9-16-15-5-4-13-8-14(25)6-7-21(13,2)20(15)17(26)10-22(16,23)3/h6-8,15-16,18,20,27,29H,4-5,9-11H2,1-3H3/t15-,16-,18+,20+,21-,22-,23-/m0/s1

03Stereochemistry

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

Defined stereocentres72D structure
Unassigned stereocentres02D structure
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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 3949-79-9 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 3949-79-9 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Budesonide

View API and impurity family

Other names

  • Budesonide Impurity 7
  • (16alpha)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4-diene-3,11,20-trione
  • Budesonide Impurity N19
  • H81527
  • F571175
  • 2-((8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate

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