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Epitopic
CAS: 23674-86-4 | C27H34F2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23674-86-4
Molecular Formula:
C27H34F2O7
Molecular Mass:
508.56 g/mol
Names and Synonyms:
Epitopic
Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)-, (6α,11β)-
Pregna-1,4-diene-3,20-dione, 6α,9-difluoro-11β,17,21-trihydroxy-, 21-acetate 17-butyrate
Butyric acid, 17-ester with 6α,9-difluoro-11β,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate
(6α,11β)-21-(Acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)pregna-1,4-diene-3,20-dione
Difluprednate
6α,9α-Difluoroprednisolone 21-acetate 17-butyrate
6a,9-Difluoro-11β,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate 17-butyrate
W 6309
6α,9-Difluoroprednisolone 21-acetate 17-butyrate
Myser
Epitopic
CM 9155
Durezol
6-Alpha,9α-difluoroprednisolone 21-acetate 17-butyrate
Identifiers:
SMILES:
CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChI:
InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
Key Properties
Melting Point
191-194 °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 | 508.56 g/mol | CAS Common Chemistry |
| 508.5580000000002 g/mol | RDKit | |
| 508.227259868 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(F)CC3C4CCC(OC(=O)CCC)(C(=O)COC(=O)C)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WYQPLTPSGFELIB-JTQPXKBDSA-N | CAS Common Chemistry |
| Melting Point | 191-194 °C | CAS Common Chemistry |
| Name | Epitopic | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 106.97000000000001 Ų | RDKit |
| LogP | 3.5195000000000025 | RDKit |
| Molar Refractivity | 124.00480000000006 | RDKit |
