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Exemestane
CAS: 107868-30-4 | C20H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107868-30-4
Molecular Formula:
C20H24O2
Molecular Mass:
296.41 g/mol
Names and Synonyms:
Exemestane
Androsta-1,4-diene-3,17-dione, 6-methylene-
6-Methyleneandrosta-1,4-diene-3,17-dione
FCE 24304
Exemestane
Aromasin
Aromasil
Identifiers:
SMILES:
C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChI:
InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
Key Properties
Melting Point
196-197.7 °C @ Solvent: Ethanol, Water
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 | 296.41 g/mol | CAS Common Chemistry |
| 296.177630008 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(=C)CC3C2CCC4(C(=O)CCC34)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N | CAS Common Chemistry |
| Melting Point | 196-197.7 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | Exemestane | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.029500000000003 | RDKit |
| Molar Refractivity | 86.14600000000004 | RDKit |
