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Deflazacort
CAS: 14484-47-0 | C25H31NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14484-47-0
Molecular Formula:
C25H31NO6
Molecular Mass:
441.52 g/mol
Names and Synonyms:
Deflazacort
5′H-Pregna-1,4-dieno[17,16-d]oxazole-3,20-dione, 21-(acetyloxy)-11-hydroxy-2′-methyl-, (11β,16β)-
5′βH-Pregna-1,4-dieno[17,16-d]oxazole-3,20-dione, 11β,21-dihydroxy-2′-methyl-, 21-acetate
2H-Naphth[2′,1′:4,5]indeno[1,2-d]oxazole, 5′H-pregna-1,4-dieno[17,16-d]oxazole-3,20-dione deriv.
(11β,16β)-21-(Acetyloxy)-11-hydroxy-2′-methyl-5′H-pregna-1,4-dieno[17,16-d]oxazole-3,20-dione
Deflazacort
Dezacort
Flantadin
Azacort
DL 458IT
L 5458
Lantadin
MDL 458
Deflan
Dezacor
Calcort
Oxazacort
Azacortinol
Emflaza
Identifiers:
SMILES:
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChI:
InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1
Key Properties
Melting Point
256 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.52 g/mol | CAS Common Chemistry |
| 441.5240000000002 g/mol | RDKit | |
| 441.21513771199994 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CC5OC(=NC5(C(=O)COC(=O)C)C4(C)CC(O)C32)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FBHSPRKOSMHSIF-GRMWVWQJSA-N | CAS Common Chemistry |
| Melting Point | 256 °C | CAS Common Chemistry |
| Name | Deflazacort | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 102.26 Ų | RDKit |
| LogP | 2.5632 | RDKit |
| Molar Refractivity | 115.74180000000007 | RDKit |
