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Molecule
Methyl (17Β)-3-Oxoandrost-4-Ene-17-Carboxylate
CAS: 2681-55-2 · C21H30O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2681-55-2
- Molecular Formula
- C21H30O3
- Molecular Mass
- 330.47 g/mol
Identifiers
CAS Registry Number
2681-55-2
SMILES
COC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
XWFWMYFLNHTEBF-YFWFAHHUSA-N
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
Names and Synonyms
- Methyl (17Β)-3-Oxoandrost-4-Ene-17-Carboxylate Synonym
- Androst-4-ene-17-carboxylic acid, 3-oxo-, methyl ester, (17β)- Synonym
- Androst-4-ene-17β-carboxylic acid, 3-oxo-, methyl ester Synonym
- Methyl (17β)-3-oxoandrost-4-ene-17-carboxylate Synonym
- Methyl 4-androsten-3-one 17β-carboxylate Synonym
- 4-Androsten-3-one 17β-carboxylic acid methyl ester Synonym
- L 589.170 Synonym
- Methyl 3-oxo-4-androstene-17β-carboxylate Synonym
- Org 7329-0 Synonym
- Methyl 3-oxoandrost-4-ene-17β-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.47 g/mol | CAS Common Chemistry |
| 330.4680000000001 g/mol | RDKit | |
| 330.468 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 |
| 43.37 Ų | RDKit | |
| LogP | 4.307500000000004 | RDKit |
| 4.3075 | RDKit | |
| Molar Refractivity | 92.21600000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8095 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 330.21949481999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
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MW = 330.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H30O3.
