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Methyl (17Β)-3-Oxoandrost-4-Ene-17-Carboxylate
CAS: 2681-55-2 | C21H30O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2681-55-2
Molecular Formula:
C21H30O3
Molecular Mass:
330.47 g/mol
Names and Synonyms:
Methyl (17Β)-3-Oxoandrost-4-Ene-17-Carboxylate
Androst-4-ene-17-carboxylic acid, 3-oxo-, methyl ester, (17β)-
Androst-4-ene-17β-carboxylic acid, 3-oxo-, methyl ester
Methyl (17β)-3-oxoandrost-4-ene-17-carboxylate
Methyl 4-androsten-3-one 17β-carboxylate
4-Androsten-3-one 17β-carboxylic acid methyl ester
L 589.170
Methyl 3-oxo-4-androstene-17β-carboxylate
Org 7329-0
Methyl 3-oxoandrost-4-ene-17β-carboxylate
Identifiers:
SMILES:
COC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI:
InChI=1S/C21H30O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h12,15-18H,4-11H2,1-3H3/t15-,16-,17-,18+,20-,21-/m0/s1
Key Properties
Melting Point
130-131 °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 | 330.47 g/mol | CAS Common Chemistry |
| 330.4680000000001 g/mol | RDKit | |
| 330.21949481999997 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(C)C(C(=O)OC)CCC34)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H30O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h12,15-18H,4-11H2,1-3H3/t15-,16-,17-,18+,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XWFWMYFLNHTEBF-YFWFAHHUSA-N | CAS Common Chemistry |
| Melting Point | 130-131 °C | CAS Common Chemistry |
| Name | Methyl (17β)-3-oxoandrost-4-ene-17-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 4.307500000000004 | RDKit |
| Molar Refractivity | 92.21600000000005 | RDKit |
