Back to Search
Trimegestone
CAS: 74513-62-5 | C22H30O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74513-62-5
Molecular Formula:
C22H30O3
Molecular Mass:
342.48 g/mol
Names and Synonyms:
Trimegestone
Estra-4,9-dien-3-one, 17-[(2S)-2-hydroxy-1-oxopropyl]-17-methyl-, (17β)-
Estra-4,9-dien-3-one, 17-(2-hydroxy-1-oxopropyl)-17-methyl-, [17β(S)]-
(17β)-17-[(2S)-2-Hydroxy-1-oxopropyl]-17-methylestra-4,9-dien-3-one
RU 27987
Trimegestone
Identifiers:
SMILES:
C[C@H](O)C(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C
InChI:
InChI=1S/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3/t13-,18+,19-,21-,22+/m0/s1
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 | 342.48 g/mol | CAS Common Chemistry |
| 342.47900000000016 g/mol | RDKit | |
| 342.21949481999997 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(=C3CCC4(C)C(CCC4(C(=O)C(O)C)C)C3CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3/t13-,18+,19-,21-,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JUNDJWOLDSCTFK-MTZCLOFQSA-N | CAS Common Chemistry |
| Name | Trimegestone | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 4.148600000000004 | RDKit |
| Molar Refractivity | 96.93380000000005 | RDKit |
