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Trestolone Acetate
CAS: 6157-87-5 | C21H30O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6157-87-5
Molecular Formula:
C21H30O3
Molecular Mass:
330.47 g/mol
Names and Synonyms:
Trestolone Acetate
Estr-4-en-3-one, 17-(acetyloxy)-7-methyl-, (7α,17β)-
Estr-4-en-3-one, 17β-hydroxy-7α-methyl-, acetate
(7α,17β)-17-(Acetyloxy)-7-methylestr-4-en-3-one
Trestolone acetate
U 15614
NSC 69948
7α-Methyl-19-nortestosterone acetate
Identifiers:
SMILES:
CC(=O)O[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@H]1CCC(=O)C=C1C[C@H]3C
InChI:
InChI=1S/C21H30O3/c1-12-10-14-11-15(23)4-5-16(14)17-8-9-21(3)18(20(12)17)6-7-19(21)24-13(2)22/h11-12,16-20H,4-10H2,1-3H3/t12-,16+,17-,18+,19+,20-,21+/m1/s1
Key Properties
Melting Point
111-114 °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 | 330.47 g/mol | CAS Common Chemistry |
| 330.4680000000001 g/mol | RDKit | |
| 330.21949481999997 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCC2C3C(C)CC4=CC(=O)CCC4C3CCC12C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H30O3/c1-12-10-14-11-15(23)4-5-16(14)17-8-9-21(3)18(20(12)17)6-7-19(21)24-13(2)22/h11-12,16-20H,4-10H2,1-3H3/t12-,16+,17-,18+,19+,20-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IVCRCPJOLWECJU-XQVQQVTHSA-N | CAS Common Chemistry |
| Melting Point | 111-114 °C | CAS Common Chemistry |
| Name | Trestolone acetate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 4.305900000000004 | RDKit |
| Molar Refractivity | 92.19400000000006 | RDKit |
