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Molecule
Tibolone
CAS: 5630-53-5 · C21H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5630-53-5
- Molecular Formula
- C21H28O2
- Molecular Mass
- 312.45 g/mol
Identifiers
CAS Registry Number
5630-53-5
SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
InChI Key
WZDGZWOAQTVYBX-XOINTXKNSA-N
InChI
InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1
Names and Synonyms
- Tibolone Synonym
- 19-Norpregn-5(10)-en-20-yn-3-one, 17-hydroxy-7-methyl-, (7α,17α)- Synonym
- 19-Nor-17α-pregn-5(10)-en-20-yn-3-one, 17-hydroxy-7α-methyl- Synonym
- (7α,17α)-17-Hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one Synonym
- Tibolone Synonym
- 7α-Methyl-17α-ethynyl-17β-hydroxy-5(10)-estren-3-one Synonym
- Org OD 14 Synonym
- Livial Synonym
- Liviella Synonym
- 7α-Methyl-Δ5,10-norethindrone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.45 g/mol | CAS Common Chemistry |
| 312.45300000000003 g/mol | RDKit | |
| 312.453 g/mol | RDKit | |
| Canonical SMILES | O=C1CC2=C(CC1)C3CCC4(C)C(CCC4(O)C#C)C3C(C)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WZDGZWOAQTVYBX-XOINTXKNSA-N | CAS Common Chemistry |
| Melting Point | 167 °C | CAS Common Chemistry |
| Name | Tibolone | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | 3.8826000000000036 | RDKit |
| 3.8826 | RDKit | |
| Molar Refractivity | 90.49280000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7619 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 312.208930136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 312.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H28O2.
