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Estradiol Hemihydrate
CAS: 35380-71-3 | C18H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35380-71-3
Molecular Formula:
C18H26O3
Molecular Mass:
290.40 g/mol
Names and Synonyms:
Estradiol Hemihydrate
Estra-1,3,5(10)-triene-3,17-diol (17β)-, hydrate (2:1)
Estradiol hemihydrate
β-Estradiol semihydrate
β-Estradiol hemihydrate
Estrasorb
Identifiers:
SMILES:
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.O
InChI:
InChI=1S/C18H24O2.H2O/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;1H2/t14-,15-,16+,17+,18+;/m1./s1
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 | 290.40 g/mol | CAS Common Chemistry |
| 290.40299999999996 g/mol | RDKit | |
| 290.18819469199997 g/mol | RDKit | |
| Canonical SMILES | O.OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(O)CCC34 | CAS Common Chemistry |
| InChI | InChI=1S/C18H24O2.H2O/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;1H2/t14-,15-,16+,17+,18+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QJNCGXGNKJUDEM-CMZLOHJFSA-N | CAS Common Chemistry |
| Name | Estradiol hemihydrate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.96000000000001 Ų | RDKit |
| LogP | 2.7845000000000018 | RDKit |
| Molar Refractivity | 82.34440000000004 | RDKit |
