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Ethynodiol Diacetate
CAS: 297-76-7 | C24H32O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
297-76-7
Molecular Formula:
C24H32O4
Molecular Mass:
384.52 g/mol
Names and Synonyms:
Ethynodiol Diacetate
Luto-Metrodiol
β-Ethynodiol diacetate
Femulen
Continuin
Luteonorm
Etynodiol acetate
19-Norpregn-4-en-20-yne-3,17-diol, 3,17-diacetate, (3β,17α)-
19-Norpregn-4-en-20-yne-3,17-diol, diacetate, (3β,17α)-
19-Nor-17α-pregn-4-en-20-yne-3β,17-diol, diacetate
SC 11800
Ethynodiol acetate
17α-Ethynyl-4-estrene-3β,17β-diol diacetate
Ethynodiol diacetate
Metrodiol
Metrodiol, diacetate
17α-Ethynyl-4-estren-3β,17-diol diacetate
Ethinodiol diacetate
3β,17β-Diacetoxy-19-nor-17α-pregn-4-en-20-yne
17-Ethynyl-19-norandrost-4-ene-3β,17β-diol diacetate
Cervicundin
17α-Ethynyl-4-estrene-3β,17β-diacetate
8080CB
Identifiers:
SMILES:
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChI:
InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1
Key Properties
Melting Point
142-146 °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 | 384.52 g/mol | CAS Common Chemistry |
| 384.51600000000025 g/mol | RDKit | |
| 384.230059504 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C=C2CCC3C(CCC4(C)C3CCC4(C#C)OC(=O)C)C2CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ONKUMRGIYFNPJW-KIEAKMPYSA-N | CAS Common Chemistry |
| Melting Point | 142-146 °C | CAS Common Chemistry |
| Name | Ethynodiol diacetate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 4.425900000000004 | RDKit |
| Molar Refractivity | 105.97000000000007 | RDKit |
