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Nomegestrol Acetate
CAS: 58652-20-3 | C23H30O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58652-20-3
Molecular Formula:
C23H30O4
Molecular Mass:
370.49 g/mol
Names and Synonyms:
Nomegestrol Acetate
19-Norpregna-4,6-diene-3,20-dione, 17-(acetyloxy)-6-methyl-
17-(Acetyloxy)-6-methyl-19-norpregna-4,6-diene-3,20-dione
6-Methyl-17α-acetoxy-Δ6-19-norprogesterone
TX 066
Nomegestrol acetate
Lutenyl
Uniplant
Surplant
Org 10486-0
Identifiers:
SMILES:
CC(=O)O[C@]1(C(C)=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/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/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 | 370.49 g/mol | CAS Common Chemistry |
| 370.4890000000002 g/mol | RDKit | |
| 370.21440944 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1(C(=O)C)CCC2C3C=C(C4=CC(=O)CCC4C3CCC21C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IIVBFTNIGYRNQY-YQLZSBIMSA-N | CAS Common Chemistry |
| Name | Nomegestrol acetate | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 4.185200000000004 | RDKit |
| Molar Refractivity | 101.79400000000005 | RDKit |
