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Melengestrol Acetate
CAS: 2919-66-6 | C25H32O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2919-66-6
Molecular Formula:
C25H32O4
Molecular Mass:
396.53 g/mol
Names and Synonyms:
Melengestrol Acetate
Pregna-4,6-diene-3,20-dione, 17-(acetyloxy)-6-methyl-16-methylene-
Pregna-4,6-diene-3,20-dione, 17-hydroxy-6-methyl-16-methylene-, acetate
17-(Acetyloxy)-6-methyl-16-methylenepregna-4,6-diene-3,20-dione
BDH 1921
5373
NSC-70968
17α-Acetoxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione
6-Dehydro-16-methylene-17α-hydroxy-6α-methylprogesterone acetate
17-Hydroxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione acetate
Melengestrol acetate
MGA
6-Methyl-16-methylene-17α-hydroxy-4,6-pregnadiene-3,20-dione 17-acetate
17-Acetoxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione
MGA 100 (steroid)
MGA 100
Heifermax 500
MGA 264
Identifiers:
SMILES:
C=C1C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O
InChI:
InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1
Key Properties
Melting Point
224-226 °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 | 396.53 g/mol | CAS Common Chemistry |
| 396.52700000000016 g/mol | RDKit | |
| 396.23005950399994 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1(C(=O)C)C(=C)CC2C3C=C(C4=CC(=O)CCC4(C)C3CCC21C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UDKABVSQKJNZBH-DWNQPYOZSA-N | CAS Common Chemistry |
| Melting Point | 224-226 °C | CAS Common Chemistry |
| Name | Melengestrol acetate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| LogP | 4.741400000000004 | RDKit |
| Molar Refractivity | 110.93400000000007 | RDKit |
