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Methyl (17Α,20E)-17,20-[(1-Methoxyethylidene)Bis(Oxy)]-3-Oxo-19-Norpregna-4,20-Diene-21-Carboxylate
CAS: 1370003-76-1 | C25H34O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1370003-76-1
Molecular Formula:
C25H34O6
Molecular Mass:
430.54 g/mol
Names and Synonyms:
Methyl (17Α,20E)-17,20-[(1-Methoxyethylidene)Bis(Oxy)]-3-Oxo-19-Norpregna-4,20-Diene-21-Carboxylate
19-Norpregna-4,20-diene-21-carboxylic acid, 17,20-[(1-methoxyethylidene)bis(oxy)]-3-oxo-, methyl ester, (17α,20E)-
Methyl (17α,20E)-17,20-[(1-methoxyethylidene)bis(oxy)]-3-oxo-19-norpregna-4,20-diene-21-carboxylate
YK 11
Identifiers:
SMILES:
COC(=O)/C=C1/OC(C)(OC)O[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]12C
InChI:
InChI=1S/C25H34O6/c1-23-11-9-18-17-8-6-16(26)13-15(17)5-7-19(18)20(23)10-12-25(23)21(14-22(27)28-3)30-24(2,29-4)31-25/h13-14,17-20H,5-12H2,1-4H3/b21-14+/t17-,18+,19+,20-,23-,24?,25+/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.54 g/mol | CAS Common Chemistry |
| 430.5410000000003 g/mol | RDKit | |
| 430.235538808 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=C1OC(OC)(OC12CCC3C4CCC5=CC(=O)CCC5C4CCC32C)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H34O6/c1-23-11-9-18-17-8-6-16(26)13-15(17)5-7-19(18)20(23)10-12-25(23)21(14-22(27)28-3)30-24(2,29-4)31-25/h13-14,17-20H,5-12H2,1-4H3/b21-14+/t17-,18+,19+,20-,23-,24?,25+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KCQHQCDHFVGNMK-PQUNLUOYSA-N | CAS Common Chemistry |
| Name | Methyl (17α,20E)-17,20-[(1-methoxyethylidene)bis(oxy)]-3-oxo-19-norpregna-4,20-diene-21-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.06 Ų | RDKit |
| LogP | 4.2908000000000035 | RDKit |
| Molar Refractivity | 112.50700000000005 | RDKit |
