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Quinestrol
CAS: 152-43-2 | C25H32O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
152-43-2
Molecular Formula:
C25H32O2
Molecular Mass:
364.53 g/mol
Names and Synonyms:
Quinestrol
19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-(cyclopentyloxy)-, (17α)-
19-Nor-17α-pregna-1,3,5(10)-trien-20-yn-17-ol, 3-(cyclopentyloxy)-
(17α)-3-(Cyclopentyloxy)-19-norpregna-1,3,5(10)-trien-20-yn-17-ol
W 3566
3-Cyclopentyloxy-17α-ethynylestra-1,3,5(10)-trien-17β-ol
3-(Cyclopentyloxy)-19-nor-17α-pregna-1,3,5(10)-trien-20-yn-17-ol
EECPE
Quinestrol
17-Ethynylestradiol cyclopentyl ether
3-Cyclopentyloxy-17α-ethynyl-1,3,5(10)-estratrien-17-ol
17α-Ethynylestradiol 3-cyclopentyl ether
Ethynylestradiol-3-cyclopentyl ether
Eston
Estrovis
Estrovister
Plestrovis
Qui-Lea
Estrovis 4000
Identifiers:
SMILES:
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C
InChI:
InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1
Key Properties
Melting Point
107.5 °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 | 364.53 g/mol | CAS Common Chemistry |
| 364.52900000000017 g/mol | RDKit | |
| 364.240230264 g/mol | RDKit | |
| Canonical SMILES | C#CC1(O)CCC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | CAS Common Chemistry |
| InChI | InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PWZUUYSISTUNDW-VAFBSOEGSA-N | CAS Common Chemistry |
| Melting Point | 107.5 °C | CAS Common Chemistry |
| Name | Quinestrol | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 5.228400000000006 | RDKit |
| Molar Refractivity | 107.72580000000006 | RDKit |
