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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
Names and Synonyms:
Medrogestone
Pregna-4,6-diene-3,20-dione, 6,17-dimethyl-
6,17-Dimethylpregna-4,6-diene-3,20-dione
AY 62022
Colprone
Medrogestone
Metrogestone
AY 13615S
Medrogesterone
6,17-Dimethyl-6-dehydroprogesterone
Colpro
Etogyn
AY 13615
Prothil
NSC 123018
Identifiers:
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:
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
Key Properties
Melting Point
144 °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 | 340.51 g/mol | CAS Common Chemistry |
| 340.5070000000001 g/mol | RDKit | |
| 340.240230264 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 |
| Molar Refractivity | 100.02100000000006 | RDKit |
