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Molecule
Trimegestone
CAS: 74513-62-5 · C22H30O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 74513-62-5
- Molecular Formula
- C22H30O3
- Molecular Mass
- 342.48 g/mol
Identifiers
CAS Registry Number
74513-62-5
SMILES
C[C@H](O)C(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C
InChI Key
JUNDJWOLDSCTFK-MTZCLOFQSA-N
InChI
InChI=1S/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3/t13-,18+,19-,21-,22+/m0/s1
Names and Synonyms
- Trimegestone Common Name
- Estra-4,9-dien-3-one, 17-[(2S)-2-hydroxy-1-oxopropyl]-17-methyl-, (17β)- Synonym
- Estra-4,9-dien-3-one, 17-(2-hydroxy-1-oxopropyl)-17-methyl-, [17β(S)]- Synonym
- (17β)-17-[(2S)-2-Hydroxy-1-oxopropyl]-17-methylestra-4,9-dien-3-one Synonym
- RU 27987 Synonym
- Trimegestone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.48 g/mol | CAS Common Chemistry |
| 342.47900000000016 g/mol | RDKit | |
| 342.479 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(=C3CCC4(C)C(CCC4(C(=O)C(O)C)C)C3CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3/t13-,18+,19-,21-,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JUNDJWOLDSCTFK-MTZCLOFQSA-N | CAS Common Chemistry |
| Name | Trimegestone | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 4.148600000000004 | RDKit |
| 4.1486 | RDKit | |
| Molar Refractivity | 96.93380000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 342.21949481999997 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 |
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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 = 342.48 g/mol. Edit any field — others recompute live.
