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Nomegestrol
CAS: 58691-88-6 | C21H28O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58691-88-6
Molecular Formula:
C21H28O3
Molecular Mass:
328.45 g/mol
Names and Synonyms:
Nomegestrol
19-Norpregna-4,6-diene-3,20-dione, 17-hydroxy-6-methyl-
17-Hydroxy-6-methyl-19-norpregna-4,6-diene-3,20-dione
Nomegestrol
TX 071
Monaco
Thermex
Identifiers:
SMILES:
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChI:
InChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/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 | 328.45 g/mol | CAS Common Chemistry |
| 328.45200000000006 g/mol | RDKit | |
| 328.20384475599997 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(=CC3C(CCC4(C)C3CCC4(O)C(=O)C)C2CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KZUIYQJTUIACIG-YBZCJVABSA-N | CAS Common Chemistry |
| Name | Nomegestrol | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 3.6144000000000025 | RDKit |
| Molar Refractivity | 92.24680000000004 | RDKit |
