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Molecule
Desoxycortone pivalate
CAS: 808-48-0 · C26H38O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 808-48-0
- Molecular Formula
- C26H38O4
- Molecular Mass
- 414.59 g/mol
Identifiers
CAS Registry Number
808-48-0
SMILES
CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
VVOIQBFMTVCINR-WWMZEODYSA-N
InChI
InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1
Names and Synonyms
- Desoxycortone pivalate Synonym
- Desoxycorticosterone Pivalate Synonym
- Pregn-4-ene-3,20-dione, 21-(2,2-dimethyl-1-oxopropoxy)- Synonym
- 11-Deoxycorticosterone, pivalate Synonym
- Corticosterone, deoxy-, pivalate Synonym
- Pivalic acid, ester with 11-deoxycorticosterone Synonym
- 21-(2,2-Dimethyl-1-oxopropoxy)pregn-4-ene-3,20-dione Synonym
- Deoxycorticosterone trimethylacetate Synonym
- Deoxycortone trimethylacetate Synonym
- Desoxycorticosterone pivalate Synonym
- DTMA Synonym
- 21-Hydroxypregn-4-ene-3,20-dione pivalate Synonym
- Cortexone M Synonym
- Deoxycorticosterone pivalate Synonym
- Neodin-Depositum Synonym
- Percorten M Synonym
- Deoxycortone pivalate Synonym
- DOCP Synonym
- Percorten Pivalate Synonym
- Desoxycorticosterone trimethylacetate Synonym
- NSC 95278 Synonym
- Desoxycortisone pivalate Synonym
- Zycortal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.59 g/mol | CAS Common Chemistry |
| 414.58600000000024 g/mol | RDKit | |
| 414.586 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(C)C(C(=O)COC(=O)C(C)(C)C)CCC34)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VVOIQBFMTVCINR-WWMZEODYSA-N | CAS Common Chemistry |
| Melting Point | 200-202.5 °C | CAS Common Chemistry |
| Name | Desoxycorticosterone pivalate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| 60.44 Ų | RDKit | |
| LogP | 5.292900000000006 | RDKit |
| 5.2929 | RDKit | |
| Molar Refractivity | 115.62100000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8077 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 414.277009696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 414.59 g/mol. Edit any field — others recompute live.
