Chemical identity

(16alpha)-16-(Acetyloxy)-17-hydroxy-3,20-dioxopregna-1,4,9(11)-trien-21-YL acetate

CAS 95943-95-6 · C25H30O7

01Identity

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

Lazychem IDLC-08881
PubChem CID117065762
Name(16alpha)-16-(Acetyloxy)-17-hydroxy-3,20-dioxopregna-1,4,9(11)-trien-21-YL acetate
CAS RN95943-95-6
Molecular formulaC25H30O7
Molecular weight442.51 g/mol
IUPAC name2-((8S,10S,13S,14S,16R,17S)-16-acetoxy-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate
InChIKeyBVUMWMSJZHOLBQ-CBOJUQFSSA-N

02Structure identifiers

2D structurePubChem CID 117065762
2D structure: (16alpha)-16-(Acetyloxy)-17-hydroxy-3,20-dioxopregna-1,4,9(11)-trien-21-YL acetate, CAS 95943-95-6
Structure of (16alpha)-16-(Acetyloxy)-17-hydroxy-3,20-dioxopregna-1,4,9(11)-trien-21-YL acetate (CAS 95943-95-6). LazyChem record. Source identity: PubChem CID 117065762. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC25H30O7
InChIKeyBVUMWMSJZHOLBQ-CBOJUQFSSA-N
Ring count4
Defined stereocentres6
Unassigned stereocentres0
SMILESCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)C=C[C@@]43C)C)OC(=O)C)O
InChIInChI=1S/C25H30O7/c1-14(26)31-13-21(29)25(30)22(32-15(2)27)12-20-18-6-5-16-11-17(28)7-9-23(16,3)19(18)8-10-24(20,25)4/h7-9,11,18,20,22,30H,5-6,10,12-13H2,1-4H3/t18-,20+,22-,23+,24+,25-/m1/s1

03Stereochemistry

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

Defined stereocentres62D structure
Unassigned stereocentres02D structure
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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 95943-95-6 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 95943-95-6 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 18

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