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Molecule
Equilin
CAS: 474-86-2 · C18H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 474-86-2
- Molecular Formula
- C18H20O2
- Molecular Mass
- 268.36 g/mol
Identifiers
CAS Registry Number
474-86-2
SMILES
C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O
InChI Key
WKRLQDKEXYKHJB-HFTRVMKXSA-N
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
Names and Synonyms
- Equilin Synonym
- Estra-1,3,5(10),7-tetraen-17-one, 3-hydroxy- Synonym
- Equilin Synonym
- 3-Hydroxyestra-1,3,5(10),7-tetraen-17-one Synonym
- 1,3,5,7-Estratetraen-3-ol-17-one Synonym
- 7-Dehydroestrone Synonym
- NSC 10971 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.36 g/mol | CAS Common Chemistry |
| 268.356 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 |
| 3.7375 | RDKit | |
| 3.98 | chempirical lib | |
| Molar Refractivity | 77.70680000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 268.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 268.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H20O2.
