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Molecule
Dydrogesterone
CAS: 152-62-5 · C21H28O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 152-62-5
- Molecular Formula
- C21H28O2
- Molecular Mass
- 312.45 g/mol
Identifiers
CAS Registry Number
152-62-5
SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
InChI Key
JGMOKGBVKVMRFX-HQZYFCCVSA-N
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/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1
Names and Synonyms
- Dydrogesterone Synonym
- Pregna-4,6-diene-3,20-dione, (9β,10α)- Synonym
- 9β,10α-Pregna-4,6-diene-3,20-dione Synonym
- (9β,10α)-Pregna-4,6-diene-3,20-dione Synonym
- 6-Dehydro-9β,10α-progesterone Synonym
- 6α-Dehydro-retro-Δ4-pregnene-3,20-dione Synonym
- 6-Dehydroretroprogesterone Synonym
- Diphaston Synonym
- Dydrogesterone Synonym
- Hydrogesterone Synonym
- Retro-6-dehydroprogesterone Synonym
- Retroprogesterone, 6-dehydro- Synonym
- Terolut Synonym
- Isopregnenone Synonym
- Δ6-Retroprogesterone Synonym
- Duphaston Synonym
- Gestatron Synonym
- Prodel Synonym
- Retrone Synonym
- Dufaston Synonym
- Duvaron Synonym
- Gynorest Synonym
- NSC 92336 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.45 g/mol | CAS Common Chemistry |
| 312.4530000000001 g/mol | RDKit | |
| 312.453 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C=CC3C(CCC4(C)C(C(=O)C)CCC34)C2(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/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JGMOKGBVKVMRFX-HQZYFCCVSA-N | CAS Common Chemistry |
| Melting Point | 169-170 °C | CAS Common Chemistry |
| Name | Dydrogesterone | 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 | 4.499500000000004 | RDKit |
| 4.4995 | RDKit | |
| Molar Refractivity | 90.78700000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 312.208930136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 312.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H28O2.
