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Molecule
(11Β,16Α)-21-(Acetyloxy)-9-Fluoro-11-Hydroxy-16,17-[(1-Methylethylidene)Bis(Oxy)]Pregna-1,4-Diene-3,20-Dione
CAS: 3870-07-3 · C26H33FO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3870-07-3
- Molecular Formula
- C26H33FO7
- Molecular Mass
- 476.54 g/mol
Identifiers
CAS Registry Number
3870-07-3
SMILES
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChI Key
VOBDXTSTTMAKHK-VHDCPBDGSA-N
InChI
InChI=1S/C26H33FO7/c1-14(28)32-13-20(31)26-21(33-22(2,3)34-26)11-18-17-7-6-15-10-16(29)8-9-23(15,4)25(17,27)19(30)12-24(18,26)5/h8-10,17-19,21,30H,6-7,11-13H2,1-5H3/t17-,18-,19-,21+,23-,24-,25-,26+/m0/s1
Names and Synonyms
- (11Β,16Α)-21-(Acetyloxy)-9-Fluoro-11-Hydroxy-16,17-[(1-Methylethylidene)Bis(Oxy)]Pregna-1,4-Diene-3,20-Dione Synonym
- Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (11β,16α)- Synonym
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,16α,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone, 21-acetate Synonym
- 2H-Naphth[2′,1′:4,5]indeno[1,2-d][1,3]dioxole, pregna-1,4-diene-3,20-dione deriv. Synonym
- (11β,16α)-21-(Acetyloxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione Synonym
- Triamcinolone acetonide 21-acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 476.54 g/mol | CAS Common Chemistry |
| 476.5410000000003 g/mol | RDKit | |
| 476.541 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CC5OC(OC5(C(=O)COC(=O)C)C4(C)CC(O)C32F)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H33FO7/c1-14(28)32-13-20(31)26-21(33-22(2,3)34-26)11-18-17-7-6-15-10-16(29)8-9-23(15,4)25(17,27)19(30)12-24(18,26)5/h8-10,17-19,21,30H,6-7,11-13H2,1-5H3/t17-,18-,19-,21+,23-,24-,25-,26+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VOBDXTSTTMAKHK-VHDCPBDGSA-N | CAS Common Chemistry |
| Melting Point | 266 °C | CAS Common Chemistry |
| Name | (11β,16α)-21-(Acetyloxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.13000000000001 Ų | RDKit |
| 99.13 Ų | RDKit | |
| LogP | 2.989600000000001 | RDKit |
| 2.9896 | RDKit | |
| Molar Refractivity | 118.14580000000007 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7308 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 476.221031616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 476.54 g/mol. Edit any field — others recompute live.
