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(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
Names and Synonyms:
(2R,3R)-2-[(2,2-Dichloroacetyl)Amino]-3-Hydroxy-3-(4-Nitrophenyl)Propyl Octadecanoate
Octadecanoic acid, (2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl ester
Stearic acid, α-ester with D-threo-(-)-2,2-dichloro-N-[β-hydroxy-α-(hydroxymethyl)-p-nitrophenethyl]acetamide
Octadecanoic acid, 2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl ester, [R-(R*,R*)]-
Stearic acid, α-ester with 2,2-dichloro-N-[β-hydroxy-α-(hydroxymethyl)-p-nitrophenethyl]acetamide
Octadecanoic acid, (2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl ester
Acetamide, 2,2-dichloro-N-[β-hydroxy-α-(hydroxymethyl)-p-nitrophenethyl]-, α-stearate, D-threo-(-)-
(2R,3R)-2-[(2,2-Dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl octadecanoate
Chloramphenicol stearate
Stearic acid, ester with chloramphenicol
Chloramphenicol stearic acid ester
Eusynthomycin
Madomicetina
Levomycetin stearate
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](N=C(O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
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
Key Properties
Melting Point
97-98 °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
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 589.60 g/mol | CAS Common Chemistry |
| 589.601 g/mol | RDKit | |
| 588.2732925519999 g/mol | RDKit | |
| 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 |
| LogP | 8.561700000000004 | RDKit |
| Molar Refractivity | 157.90699999999973 | RDKit |
