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Gestodene
CAS: 60282-87-3 | C21H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60282-87-3
Molecular Formula:
C21H26O2
Molecular Mass:
310.44 g/mol
Names and Synonyms:
Gestodene
18,19-Dinorpregna-4,15-dien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17α)-
(17α)-13-Ethyl-17-hydroxy-18,19-dinorpregna-4,15-dien-20-yn-3-one
Gestodene
WL 70
SHB 331
Gestinol
Identifiers:
SMILES:
C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChI:
InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
Key Properties
Melting Point
197.9 °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 | 310.44 g/mol | CAS Common Chemistry |
| 310.43700000000007 g/mol | RDKit | |
| 310.193280072 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C4C=CC(O)(C#C)C4(CC)CCC3C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SIGSPDASOTUPFS-XUDSTZEESA-N | CAS Common Chemistry |
| Melting Point | 197.9 °C | CAS Common Chemistry |
| Name | Gestodene | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.6586000000000025 | RDKit |
| Molar Refractivity | 90.39880000000005 | RDKit |
