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19-Hydroxyandrostenedione
CAS: 510-64-5 | C19H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
510-64-5
Molecular Formula:
C19H26O3
Molecular Mass:
302.41 g/mol
Names and Synonyms:
19-Hydroxyandrostenedione
Androst-4-ene-3,17-dione, 19-hydroxy-
19-Hydroxyandrost-4-ene-3,17-dione
19-Hydroxyandrostenedione
Androst-4-ene-3,17-dione-19-ol
Androst-4-en-19-ol-3,17-dione
NSC 74233
Identifiers:
SMILES:
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O
InChI:
InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1
Key Properties
Melting Point
172-173 °C
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 | 302.41 g/mol | CAS Common Chemistry |
| 302.4140000000001 g/mol | RDKit | |
| 302.18819469199997 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C4CCC(=O)C4(C)CCC3C2(CO)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XGUHPTGEXRHMQQ-BGJMDTOESA-N | CAS Common Chemistry |
| Melting Point | 172-173 °C | CAS Common Chemistry |
| Name | 19-Hydroxyandrostenedione | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 3.059800000000002 | RDKit |
| Molar Refractivity | 83.12880000000004 | RDKit |
