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Molecule
17Α-Estradiol
CAS: 57-91-0 · C18H24O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57-91-0
- Molecular Formula
- C18H24O2
- Molecular Mass
- 272.39 g/mol
Identifiers
CAS Registry Number
57-91-0
SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O
InChI Key
VOXZDWNPVJITMN-SFFUCWETSA-N
InChI
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1
Names and Synonyms
- 17Α-Estradiol Synonym
- Estra-1,3,5(10)-triene-3,17-diol, (17α)- Synonym
- 17α-Estradiol Synonym
- (17α)-Estra-1,3,5(10)-triene-3,17-diol Synonym
- 3,17-Dihydroxyestratriene Synonym
- 3,17α-Dihydroxyoestra-1,3,5(10)-triene Synonym
- α-Estradiol Synonym
- Estra-1,3,5(10)-triene-3,17α-diol Synonym
- 1,3,5-Estratriene-3,17α-diol Synonym
- Epiestradiol Synonym
- Oestra-1,3,5(10)-triene-3,17α-diol Synonym
- 3,17α-Dihydroxyestra-1,3,5(10)-triene Synonym
- 17α-Oestradiol Synonym
- 17-Epiestradiol Synonym
- Epiestrol Synonym
- 13β-Methyl-1,3,5(10)-gonatriene-3,17α-diol Synonym
- Alfatradiol Synonym
- NSC 20293 Synonym
- MITO 4509 Synonym
- MIGENIX Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.39 g/mol | CAS Common Chemistry |
| 272.3879999999999 g/mol | RDKit | |
| 272.388 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/17%CE%B1-Estradiol | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(O)CCC34 | CAS Common Chemistry |
| InChI | InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VOXZDWNPVJITMN-SFFUCWETSA-N | CAS Common Chemistry |
| Melting Point | 221.5 °C | CAS Common Chemistry |
| Name | α-Estradiol | CAS Common Chemistry |
| 17α-Estradiol | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.6092000000000026 | RDKit |
| 3.6092 | RDKit | |
| Molar Refractivity | 78.73060000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 272.177630008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 272.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H24O2.
