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Equilin
CAS: 474-86-2 | C18H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
474-86-2
Molecular Formula:
C18H20O2
Molecular Mass:
268.36 g/mol
Names and Synonyms:
Equilin
Estra-1,3,5(10),7-tetraen-17-one, 3-hydroxy-
Equilin
3-Hydroxyestra-1,3,5(10),7-tetraen-17-one
1,3,5,7-Estratetraen-3-ol-17-one
7-Dehydroestrone
NSC 10971
Identifiers:
SMILES:
C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O
InChI:
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
Key Properties
Melting Point
239 °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 | 268.36 g/mol | CAS Common Chemistry |
| 268.356 g/mol | RDKit | |
| 268.14632988 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC2C3=CCC4=CC(O)=CC=C4C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WKRLQDKEXYKHJB-HFTRVMKXSA-N | CAS Common Chemistry |
| Melting Point | 239 °C | CAS Common Chemistry |
| Name | Equilin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.7375000000000025 | RDKit |
| Molar Refractivity | 77.70680000000003 | RDKit |
