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Molecule
17Β-Hydroxyestra-4,9-Dien-3-One
CAS: 6218-29-7 · C18H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6218-29-7
- Molecular Formula
- C18H24O2
- Molecular Mass
- 272.39 g/mol
Identifiers
CAS Registry Number
6218-29-7
SMILES
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
InChI Key
PUQSDJZESAQGQS-OWSLCNJRSA-N
InChI
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-17,20H,2-9H2,1H3/t15-,16+,17+,18+/m1/s1
Names and Synonyms
- 17Β-Hydroxyestra-4,9-Dien-3-One Synonym
- Estra-4,9-dien-3-one, 17-hydroxy-, (17β)- Synonym
- Estra-4,9-dien-3-one, 17β-hydroxy- Synonym
- (17β)-17-Hydroxyestra-4,9-dien-3-one Synonym
- 17β-Hydroxyestra-4,9-dien-3-one Synonym
- 9,10-Dehydro-19-nortestosterone Synonym
- 4,9-Estradien-17β-ol-3-one Synonym
- 3-Oxo-4,9-estradien-17β-ol Synonym
- RU 3118 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.39 g/mol | CAS Common Chemistry |
| 272.388 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(=C3CCC4(C)C(O)CCC4C3CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-17,20H,2-9H2,1H3/t15-,16+,17+,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PUQSDJZESAQGQS-OWSLCNJRSA-N | CAS Common Chemistry |
| Melting Point | 187-188 °C | CAS Common Chemistry |
| Name | 17β-Hydroxyestra-4,9-dien-3-one | 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 | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.5533000000000023 | RDKit |
| 3.5533 | RDKit | |
| Molar Refractivity | 78.14580000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7222 | RDKit |
| 0.72 | chempirical lib | |
| Exact Mass | 272.177630008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 272.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H24O2.
