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Molecule
Ethynodiol Diacetate
CAS: 297-76-7 · C24H32O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 297-76-7
- Molecular Formula
- C24H32O4
- Molecular Mass
- 384.52 g/mol
Identifiers
CAS Registry Number
297-76-7
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 Key
ONKUMRGIYFNPJW-KIEAKMPYSA-N
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
Names and Synonyms
- Ethynodiol Diacetate Synonym
- Luto-Metrodiol Synonym
- β-Ethynodiol diacetate Synonym
- Femulen Synonym
- Continuin Synonym
- Luteonorm Synonym
- Etynodiol acetate Synonym
- 19-Norpregn-4-en-20-yne-3,17-diol, 3,17-diacetate, (3β,17α)- Synonym
- 19-Norpregn-4-en-20-yne-3,17-diol, diacetate, (3β,17α)- Synonym
- 19-Nor-17α-pregn-4-en-20-yne-3β,17-diol, diacetate Synonym
- SC 11800 Synonym
- Ethynodiol acetate Synonym
- 17α-Ethynyl-4-estrene-3β,17β-diol diacetate Synonym
- Ethynodiol diacetate Synonym
- Metrodiol Synonym
- Metrodiol, diacetate Synonym
- 17α-Ethynyl-4-estren-3β,17-diol diacetate Synonym
- Ethinodiol diacetate Synonym
- 3β,17β-Diacetoxy-19-nor-17α-pregn-4-en-20-yne Synonym
- 17-Ethynyl-19-norandrost-4-ene-3β,17β-diol diacetate Synonym
- Cervicundin Synonym
- 17α-Ethynyl-4-estrene-3β,17β-diacetate Synonym
- 8080CB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.52 g/mol | CAS Common Chemistry |
| 384.51600000000025 g/mol | RDKit | |
| 384.516 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 |
| 4.4259 | RDKit | |
| Molar Refractivity | 105.97000000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 384.230059504 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 384.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H32O4.
