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Pregna-4,16-Diene-3,20-Dione
CAS: 1096-38-4 | C21H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1096-38-4
Molecular Formula:
C21H28O2
Molecular Mass:
312.45 g/mol
Names and Synonyms:
Pregna-4,16-Diene-3,20-Dione
Pregna-4,16-diene-3,20-dione
16-Dehydroprogesterone
NSC 11037
16,17-Didehydroprogesterone
Δ16-Progesterone
Δ4,16-Pregnadiene-3,20-dione
3,20-Dioxopregna-4,16-diene
NSC 9785
Identifiers:
SMILES:
CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI:
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
Key Properties
Melting Point
186 °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 | 312.45 g/mol | CAS Common Chemistry |
| 312.45300000000003 g/mol | RDKit | |
| 312.208930136 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C4CC=C(C(=O)C)C4(C)CCC3C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VRRHHTISESGZFN-RKFFNLMFSA-N | CAS Common Chemistry |
| Melting Point | 186 °C | CAS Common Chemistry |
| Name | Pregna-4,16-diene-3,20-dione | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.643600000000005 | RDKit |
| Molar Refractivity | 90.85700000000006 | RDKit |
