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3-Oxo-4-Aza-5Α-Androst-1-Ene-17Β-Carboxylic Acid
CAS: 104239-97-6 | C19H27NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
104239-97-6
Molecular Formula:
C19H27NO3
Molecular Mass:
317.43 g/mol
Names and Synonyms:
3-Oxo-4-Aza-5Α-Androst-1-Ene-17Β-Carboxylic Acid
1H-Indeno[5,4-f]quinoline-7-carboxylic acid, 2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-
4-Azaandrost-1-ene-17-carboxylic acid, 3-oxo-, (5α,17β)-
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-Tetradecahydro-4a,6a-dimethyl-2-oxo-1H-indeno[5,4-f]quinoline-7-carboxylic acid
1H-Indeno[5,4-f]quinoline-7-carboxylic acid, 2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, [4aR-(4aα,4bβ,6aα,7α,9aβ,9bα,11aβ)]-
3-Oxo-4-aza-5α-androst-1-ene-17β-carboxylic acid
3-Oxo-4-aza-5α-androst-1-ene-17-carboxylic acid
(5α,17β)-N-[(2,5-Bis(trifluoromethyl)-phenyl]-3-oxo-4-aza-5-androst-1-ene-17-carboxylic acid
Identifiers:
SMILES:
C[C@]12C=CC(O)=N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]12
InChI:
InChI=1S/C19H27NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h8,10-15H,3-7,9H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,15+,18-,19+/m0/s1
Key Properties
Melting Point
295-297 °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
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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 | 317.43 g/mol | CAS Common Chemistry |
| 317.4290000000001 g/mol | RDKit | |
| 317.199093724 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C)C(N1)CCC3C2CCC4(C)C(C(=O)O)CCC34 | CAS Common Chemistry |
| InChI | InChI=1S/C19H27NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h8,10-15H,3-7,9H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,15+,18-,19+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FDESQZBVTKLIQN-MLGOENBGSA-N | CAS Common Chemistry |
| Melting Point | 295-297 °C | CAS Common Chemistry |
| Name | 3-Oxo-4-aza-5α-androst-1-ene-17β-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 3.8247000000000027 | RDKit |
| Molar Refractivity | 88.50360000000006 | RDKit |
