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Norgestimate
CAS: 35189-28-7 | C23H31NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35189-28-7
Molecular Formula:
C23H31NO3
Molecular Mass:
369.51 g/mol
Names and Synonyms:
Norgestimate
18,19-Dinorpregn-4-en-20-yn-3-one, 17-(acetyloxy)-13-ethyl-, 3-oxime, (17α)-
Dexnorgestrel acetime
Norgestimate
ORF 10131
RWJ 10131
D 138
d-(17α)-17-Acetoxy-13-ethyl-18,19-dinorpregn-4-en-20-yn-3-one oxime
Identifiers:
SMILES:
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@@H]4[C@H]3CC[C@@]21CC
InChI:
InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/t18-,19+,20+,21-,22-,23-/m0/s1
Key Properties
Melting Point
216 °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 | 369.51 g/mol | CAS Common Chemistry |
| 369.5050000000003 g/mol | RDKit | |
| 369.230393852 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1(C#C)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/t18-,19+,20+,21-,22-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KIQQMECNKUGGKA-GOMYTPFNSA-N | CAS Common Chemistry |
| Melting Point | 216 °C | CAS Common Chemistry |
| Name | Norgestimate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 4.714500000000005 | RDKit |
| Molar Refractivity | 104.25450000000005 | RDKit |
