Chemical identity

3,20-Disemicarbazone-17,21-dihydroxy-pregna-1,4-diene-3,11,20-trione 21-Acetate

CAS 115097-56-8 · C25H34N6O6

01Identity

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

Lazychem IDLC-02743
PubChem CID172949819
Name3,20-Disemicarbazone-17,21-dihydroxy-pregna-1,4-diene-3,11,20-trione 21-Acetate
CAS RN115097-56-8
Molecular formulaC25H34N6O6
Molecular weight514.57 g/mol
IUPAC name3,20-Disemicarbazone-17,21-dihydroxy-pregna-1,4-diene-3,11,20-trione 21-Acetate
InChIKeyALYWZZZFYLAFEN-SASPUQSJSA-N

02Structure identifiers

2D structurePubChem CID 172949819
2D structure: 3,20-Disemicarbazone-17,21-dihydroxy-pregna-1,4-diene-3,11,20-trione 21-Acetate, CAS 115097-56-8
Structure of 3,20-Disemicarbazone-17,21-dihydroxy-pregna-1,4-diene-3,11,20-trione 21-Acetate (CAS 115097-56-8). LazyChem record. Source identity: PubChem CID 172949819. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC25H34N6O6
InChIKeyALYWZZZFYLAFEN-SASPUQSJSA-N
Ring count4
Defined stereocentres6
Unassigned stereocentres0
SMILESCC(=O)OC/C(=N/NC(=O)N)/[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=C/C(=N/NC(=O)N)/C=C[C@]34C)C)O
InChIInChI=1S/C25H34N6O6/c1-13(32)37-12-19(29-31-22(27)35)25(36)9-7-17-16-5-4-14-10-15(28-30-21(26)34)6-8-23(14,2)20(16)18(33)11-24(17,25)3/h6,8,10,16-17,20,36H,4-5,7,9,11-12H2,1-3H3,(H3,26,30,34)(H3,27,31,35)/b28-15+,29-19-/t16-,17-,20+,23-,24-,25-/m0/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 115097-56-8 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 115097-56-8 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Prednisone

View API and impurity family

Other names

No synonyms are listed.

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