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Molecule
Estriol
CAS: 50-27-1 · C18H24O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50-27-1
- Molecular Formula
- C18H24O3
- Molecular Mass
- 288.39 g/mol
Identifiers
CAS Registry Number
50-27-1
SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
InChI Key
PROQIPRRNZUXQM-ZXXIGWHRSA-N
InChI
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
Names and Synonyms
- Estriol Common Name
- Estra-1,3,5(10)-triene-3,16,17-triol, (16α,17β)- Synonym
- Estriol Synonym
- (16α,17β)-Estra-1,3,5(10)-triene-3,16,17-triol Synonym
- Destriol Synonym
- Estra-1,3,5(10)-triene-3,16α,17β-triol Synonym
- Estratriol Synonym
- Follicular hormone hydrate Synonym
- OE3 Synonym
- Ovestin Synonym
- Theelol Synonym
- Tridestrin Synonym
- 3,16α,17β-Trihydroxyestra-1,3,5(10)-triene Synonym
- Trihydroxyestrin Synonym
- 16α,17β-Estriol Synonym
- 3,16α,17β-Estriol Synonym
- NSC 12169 Synonym
- 16α-Estriol Synonym
- 16α-Hydroxyestradiol Synonym
- Holin V Synonym
- 13β-Methyl-1,3,5(10)-gonatriene-3,16α,17β-triol Synonym
- Oestriol Synonym
- Colpogyn Synonym
- Ortho-Gynest Synonym
- Gynasan Synonym
- Aacifemine Synonym
- Oekolp Synonym
- Triovex Synonym
- Hormomed Synonym
- Klimoral Synonym
- Klimax E Synonym
- Ovesterin Synonym
- Ovo-Vinces Synonym
- Incurin Synonym
- Estriel Synonym
- Ovestrion Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.39 g/mol | CAS Common Chemistry |
| 288.38699999999994 g/mol | RDKit | |
| 288.387 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.27 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Estriol | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(O)C(O)CC34 | CAS Common Chemistry |
| InChI | InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PROQIPRRNZUXQM-ZXXIGWHRSA-N | CAS Common Chemistry |
| Melting Point | 282 °C | CAS Common Chemistry |
| Name | Estriol | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 2.5800000000000005 | RDKit |
| 2.58 | RDKit | |
| Molar Refractivity | 80.12040000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 288.17254462799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 288.39 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
