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Molecule
(2R,3R)-2-[(2,2-Dichloroacetyl)Amino]-3-Hydroxy-3-(4-Nitrophenyl)Propyl Octadecanoate
CAS: 16255-48-4 · C29H46Cl2N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16255-48-4
- Molecular Formula
- C29H46Cl2N2O6
- Molecular Mass
- 589.60 g/mol
Identifiers
CAS Registry Number
16255-48-4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](N=C(O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChI Key
IDWDXHQLOMJDRU-XNMGPUDCSA-N
InChI
InChI=1S/C29H46Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(34)39-22-25(32-29(36)28(30)31)27(35)23-18-20-24(21-19-23)33(37)38/h18-21,25,27-28,35H,2-17,22H2,1H3,(H,32,36)/t25-,27-/m1/s1
Names and Synonyms
- (2R,3R)-2-[(2,2-Dichloroacetyl)Amino]-3-Hydroxy-3-(4-Nitrophenyl)Propyl Octadecanoate Synonym
- Octadecanoic acid, (2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl ester Synonym
- Stearic acid, α-ester with D-threo-(-)-2,2-dichloro-N-[β-hydroxy-α-(hydroxymethyl)-p-nitrophenethyl]acetamide Synonym
- Octadecanoic acid, 2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl ester, [R-(R*,R*)]- Synonym
- Stearic acid, α-ester with 2,2-dichloro-N-[β-hydroxy-α-(hydroxymethyl)-p-nitrophenethyl]acetamide Synonym
- Octadecanoic acid, (2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl ester Synonym
- Acetamide, 2,2-dichloro-N-[β-hydroxy-α-(hydroxymethyl)-p-nitrophenethyl]-, α-stearate, D-threo-(-)- Synonym
- (2R,3R)-2-[(2,2-Dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl octadecanoate Synonym
- Chloramphenicol stearate Synonym
- Stearic acid, ester with chloramphenicol Synonym
- Chloramphenicol stearic acid ester Synonym
- Eusynthomycin Synonym
- Madomicetina Synonym
- Levomycetin stearate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 589.60 g/mol | CAS Common Chemistry |
| 589.601 g/mol | RDKit | |
| 589.595 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)N(=O)=O)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C29H46Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(34)39-22-25(32-29(36)28(30)31)27(35)23-18-20-24(21-19-23)33(37)38/h18-21,25,27-28,35H,2-17,22H2,1H3,(H,32,36)/t25-,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IDWDXHQLOMJDRU-XNMGPUDCSA-N | CAS Common Chemistry |
| Melting Point | 97-98 °C | CAS Common Chemistry |
| Name | (2R,3R)-2-[(2,2-Dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl octadecanoate | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 23 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 122.26000000000002 Ų | RDKit |
| 122.26 Ų | RDKit | |
| 117.42 Ų | chempirical lib | |
| LogP | 8.561700000000004 | RDKit |
| 8.5617 | RDKit | |
| 8.07 | chempirical lib | |
| Molar Refractivity | 157.90699999999973 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7241 | RDKit |
| 0.72 | chempirical lib | |
| Exact Mass | 588.2732925519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 589.60 g/mol. Edit any field — others recompute live.
