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Home > Nitro Compounds > 7699-38-9

7699-38-9

7699-38-9 | 4-Nitrophenyl β-D-N,N',N''-triacetylchitotriose

CAS No: 7699-38-9 Catalog No: AG005F8S MDL No:MFCD00057914

Product Description

Catalog Number:
AG005F8S
Chemical Name:
4-Nitrophenyl β-D-N,N',N''-triacetylchitotriose
CAS Number:
7699-38-9
Molecular Formula:
C30H44N4O18
Molecular Weight:
748.6864
MDL Number:
MFCD00057914
IUPAC Name:
N-[2-[5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
InChI:
InChI=1S/C30H44N4O18/c1-11(38)31-19-23(42)22(41)16(8-35)48-29(19)51-27-18(10-37)50-30(21(25(27)44)33-13(3)40)52-26-17(9-36)49-28(20(24(26)43)32-12(2)39)47-15-6-4-14(5-7-15)34(45)46/h4-7,16-30,35-37,41-44H,8-10H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)
InChI Key:
UWYYAJFSFHIFNY-UHFFFAOYSA-N
SMILES:
OCC1OC(Oc2ccc(cc2)[N+](=O)[O-])C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1NC(=O)C)O)O)O)NC(=O)C

Properties

Complexity:
1220  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
748.265g/mol
Formal Charge:
0
Heavy Atom Count:
52  
Hydrogen Bond Acceptor Count:
18  
Hydrogen Bond Donor Count:
10  
Isotope Atom Count:
0
Molecular Weight:
748.692g/mol
Monoisotopic Mass:
748.265g/mol
Rotatable Bond Count:
12  
Topological Polar Surface Area:
330A^2
Undefined Atom Stereocenter Count:
15  
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.7  

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