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17Α-Estradiol
CAS: 57-91-0 | C18H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-91-0
Molecular Formula:
C18H24O2
Molecular Mass:
272.39 g/mol
Names and Synonyms:
17Α-Estradiol
Estra-1,3,5(10)-triene-3,17-diol, (17α)-
17α-Estradiol
(17α)-Estra-1,3,5(10)-triene-3,17-diol
3,17-Dihydroxyestratriene
3,17α-Dihydroxyoestra-1,3,5(10)-triene
α-Estradiol
Estra-1,3,5(10)-triene-3,17α-diol
1,3,5-Estratriene-3,17α-diol
Epiestradiol
Oestra-1,3,5(10)-triene-3,17α-diol
3,17α-Dihydroxyestra-1,3,5(10)-triene
17α-Oestradiol
17-Epiestradiol
Epiestrol
13β-Methyl-1,3,5(10)-gonatriene-3,17α-diol
Alfatradiol
NSC 20293
MITO 4509
MIGENIX
Identifiers:
SMILES:
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O
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
Key Properties
Melting Point
221.5 °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 | 272.39 g/mol | CAS Common Chemistry |
| 272.3879999999999 g/mol | RDKit | |
| 272.177630008 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 |
| Molar Refractivity | 78.73060000000005 | RDKit |
