Back to Search
Estriol
CAS: 50-27-1 | C18H24O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-27-1
Molecular Formula:
C18H24O3
Molecular Mass:
288.39 g/mol
Names and Synonyms:
Estriol
Estra-1,3,5(10)-triene-3,16,17-triol, (16α,17β)-
Estriol
(16α,17β)-Estra-1,3,5(10)-triene-3,16,17-triol
Destriol
Estra-1,3,5(10)-triene-3,16α,17β-triol
Estratriol
Follicular hormone hydrate
OE3
Ovestin
Theelol
Tridestrin
3,16α,17β-Trihydroxyestra-1,3,5(10)-triene
Trihydroxyestrin
16α,17β-Estriol
3,16α,17β-Estriol
NSC 12169
16α-Estriol
16α-Hydroxyestradiol
Holin V
13β-Methyl-1,3,5(10)-gonatriene-3,16α,17β-triol
Oestriol
Colpogyn
Ortho-Gynest
Gynasan
Aacifemine
Oekolp
Triovex
Hormomed
Klimoral
Klimax E
Ovesterin
Ovo-Vinces
Incurin
Estriel
Ovestrion
Identifiers:
SMILES:
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
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
Key Properties
Melting Point
282 °C
CAS Common Chemistry
Density
1.27 g/cm³
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 | 288.39 g/mol | CAS Common Chemistry |
| 288.38699999999994 g/mol | RDKit | |
| 288.17254462799997 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 |
| Molar Refractivity | 80.12040000000003 | RDKit |
