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Molecule
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
Identifiers
CAS Registry Number
35380-71-3
SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.O
InChI Key
QJNCGXGNKJUDEM-CMZLOHJFSA-N
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
Names and Synonyms
- Estradiol Hemihydrate Synonym
- Estra-1,3,5(10)-triene-3,17-diol (17β)-, hydrate (2:1) Synonym
- Estradiol hemihydrate Synonym
- β-Estradiol semihydrate Synonym
- β-Estradiol hemihydrate Synonym
- Estrasorb Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.40 g/mol | CAS Common Chemistry |
| 290.40299999999996 g/mol | RDKit | |
| 290.403 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 |
| 71.96 Ų | RDKit | |
| LogP | 2.7845000000000018 | RDKit |
| 2.7845 | RDKit | |
| Molar Refractivity | 82.34440000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 290.18819469199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 290.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H26O3.
