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Estradiol, 17-Acetate
CAS: 1743-60-8 | C20H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1743-60-8
Molecular Formula:
C20H26O3
Molecular Mass:
314.43 g/mol
Names and Synonyms:
Estradiol, 17-Acetate
Estra-1,3,5(10)-triene-3,17-diol (17β)-, 17-acetate
Estradiol, 17-acetate
Estra-1,3,5(10)-triene-3,17β-diol 17-acetate
17β-Estradiol 17-acetate
Estradiol 17-monoacetate
17β-Acetylestradiol
β-Estradiol 17-acetate
17β-Acetoxyestra-1,3,5(10)-trien-3-ol
Identifiers:
SMILES:
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChI:
InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1
Key Properties
Melting Point
210 °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 | 314.43 g/mol | CAS Common Chemistry |
| 314.4250000000001 g/mol | RDKit | |
| 314.18819469199997 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QAHOQNJVHDHYRN-SLHNCBLASA-N | CAS Common Chemistry |
| Melting Point | 210 °C | CAS Common Chemistry |
| Name | Estradiol, 17-acetate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 4.180000000000003 | RDKit |
| Molar Refractivity | 88.27780000000006 | RDKit |
