Back to Search
Molecule
(17Β)-3-Oxoandrost-4-Ene-17-Carboxylic Acid
CAS: 302-97-6 · C20H28O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 302-97-6
- Molecular Formula
- C20H28O3
- Molecular Mass
- 316.44 g/mol
Identifiers
CAS Registry Number
302-97-6
SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O
InChI Key
YQACAXHKQZCEOI-UDCWSGSHSA-N
InChI
InChI=1S/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23)/t14-,15-,16-,17+,19-,20-/m0/s1
Names and Synonyms
- (17Β)-3-Oxoandrost-4-Ene-17-Carboxylic Acid Synonym
- Androst-4-ene-17-carboxylic acid, 3-oxo-, (17β)- Synonym
- Androst-4-ene-17β-carboxylic acid, 3-oxo- Synonym
- (17β)-3-Oxoandrost-4-ene-17-carboxylic acid Synonym
- Etienic acid Synonym
- 3-Oxoandrost-4-ene-17β-carboxylic acid Synonym
- 17β-Carboxyandrost-4-en-3-one Synonym
- Testosterone-17β-carboxylic acid Synonym
- L 552.803 Synonym
- AL 3793 Synonym
- AD-Acid Synonym
- NSC 226121 Synonym
- CC 14837 Synonym
- SKF 106224 Synonym
- 3-Carbonyl-4-androstene-17β-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.44 g/mol | CAS Common Chemistry |
| 316.44100000000003 g/mol | RDKit | |
| 316.441 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(C)C(C(=O)O)CCC34)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23)/t14-,15-,16-,17+,19-,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YQACAXHKQZCEOI-UDCWSGSHSA-N | CAS Common Chemistry |
| Melting Point | 260 °C @ Solvent: Acetone, Hexane | CAS Common Chemistry |
| Name | (17β)-3-Oxoandrost-4-ene-17-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 4.219100000000003 | RDKit |
| 4.2191 | RDKit | |
| Molar Refractivity | 87.83580000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 316.20384475599997 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
Convert
Quick conversion
MW = 316.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H28O3.
