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Molecule
Medrogestone
CAS: 977-79-7 · C23H32O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 977-79-7
- Molecular Formula
- C23H32O2
- Molecular Mass
- 340.51 g/mol
Identifiers
CAS Registry Number
977-79-7
SMILES
CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI Key
HCFSGRMEEXUOSS-JXEXPEPMSA-N
InChI
InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17-,18+,19+,21-,22-,23+/m1/s1
Names and Synonyms
- Medrogestone Common Name
- Pregna-4,6-diene-3,20-dione, 6,17-dimethyl- Synonym
- 6,17-Dimethylpregna-4,6-diene-3,20-dione Synonym
- AY 62022 Synonym
- Colprone Synonym
- Medrogestone Synonym
- Metrogestone Synonym
- AY 13615S Synonym
- Medrogesterone Synonym
- 6,17-Dimethyl-6-dehydroprogesterone Synonym
- Colpro Synonym
- Etogyn Synonym
- AY 13615 Synonym
- Prothil Synonym
- NSC 123018 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.51 g/mol | CAS Common Chemistry |
| 340.5070000000001 g/mol | RDKit | |
| 340.507 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(=CC3C(CCC4(C)C3CCC4(C(=O)C)C)C2(C)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17-,18+,19+,21-,22-,23+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HCFSGRMEEXUOSS-JXEXPEPMSA-N | CAS Common Chemistry |
| Melting Point | 144 °C | CAS Common Chemistry |
| Name | Medrogestone | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | 5.279700000000005 | RDKit |
| 5.2797 | RDKit | |
| Molar Refractivity | 100.02100000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7391 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 340.240230264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 340.51 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H32O2.
