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Molecule
3-Oxo-4-Aza-5Α-Androstane-17Β-Carboxylic Acid
CAS: 103335-55-3 · C19H29NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103335-55-3
- Molecular Formula
- C19H29NO3
- Molecular Mass
- 319.45 g/mol
Identifiers
CAS Registry Number
103335-55-3
SMILES
C[C@]12CCC(O)=N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]12
InChI Key
MJXIPHMGYJXKLJ-MLGOENBGSA-N
InChI
InChI=1S/C19H29NO3/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/h11-15H,3-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,15+,18-,19+/m0/s1
Names and Synonyms
- 3-Oxo-4-Aza-5Α-Androstane-17Β-Carboxylic Acid Synonym
- 1H-Indeno[5,4-f]quinoline-7-carboxylic acid, hexadecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)- Synonym
- 4-Azaandrostane-17-carboxylic acid, 3-oxo-, (5α,17β)- Synonym
- (4aR,4bS,6aS,7S,9aS,9bS,11aR)-Hexadecahydro-4a,6a-dimethyl-2-oxo-1H-indeno[5,4-f]quinoline-7-carboxylic acid Synonym
- 1H-Indeno[5,4-f]quinoline-7-carboxylic acid, hexadecahydro-4a,6a-dimethyl-2-oxo-, [4aR-(4aα,4bβ,6aα,7α,9aβ,9bα,11aβ)]- Synonym
- 4-Aza-3-oxo-5α-androstane-17β-carboxylic acid Synonym
- 3-Oxo-4-aza-5α-androstan-17β-carboxylic acid Synonym
- 3-Oxo-4-aza-5α-androstane-17β-carboxylic acid Synonym
- 4-Aza-3-oxo-androstane-17β-carboxylic acid Synonym
- 3-Oxo-4-aza-5α-androstane-17-carboxylic acid Synonym
- (5α,17β)-3-Oxo-4-aza-5α-androstane-17-carboxylic acid Synonym
- (5α,17β)-3-Oxo-4-azaandrostane-17-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.45 g/mol | CAS Common Chemistry |
| 319.44500000000005 g/mol | RDKit | |
| 319.445 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2CCC3C4CCC(C(=O)O)C4(C)CCC3C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H29NO3/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/h11-15H,3-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,15+,18-,19+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MJXIPHMGYJXKLJ-MLGOENBGSA-N | CAS Common Chemistry |
| Melting Point | >308 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | 3-Oxo-4-aza-5α-androstane-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 | 4.048700000000003 | RDKit |
| 4.0487 | RDKit | |
| Molar Refractivity | 88.59760000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8947 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 319.214743788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 319.45 g/mol. Edit any field — others recompute live.
