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Molecule
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
Identifiers
CAS Registry Number
1743-60-8
SMILES
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChI Key
QAHOQNJVHDHYRN-SLHNCBLASA-N
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
Names and Synonyms
- Estradiol, 17-Acetate Synonym
- Estra-1,3,5(10)-triene-3,17-diol (17β)-, 17-acetate Synonym
- Estradiol, 17-acetate Synonym
- Estra-1,3,5(10)-triene-3,17β-diol 17-acetate Synonym
- 17β-Estradiol 17-acetate Synonym
- Estradiol 17-monoacetate Synonym
- 17β-Acetylestradiol Synonym
- β-Estradiol 17-acetate Synonym
- 17β-Acetoxyestra-1,3,5(10)-trien-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.43 g/mol | CAS Common Chemistry |
| 314.4250000000001 g/mol | RDKit | |
| 314.425 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 |
| 4.18 | RDKit | |
| Molar Refractivity | 88.27780000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 314.18819469199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 314.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H26O3.
