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84325-20-2

84325-20-2 | 4-Methylumbelliferyl β-D-Cellopentoside

CAS No: 84325-20-2 Catalog No: AG004XR0 MDL No:MFCD02094282

Product Description

Catalog Number:
AG004XR0
Chemical Name:
4-Methylumbelliferyl β-D-Cellopentoside
CAS Number:
84325-20-2
Molecular Formula:
C40H58O28
Molecular Weight:
986.8717
MDL Number:
MFCD02094282
IUPAC Name:
7-[5-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
InChI:
InChI=1S/C40H58O28/c1-11-4-20(46)59-14-5-12(2-3-13(11)14)58-36-28(54)23(49)32(16(7-42)61-36)66-38-30(56)25(51)34(18(9-44)63-38)68-40-31(57)26(52)35(19(10-45)64-40)67-39-29(55)24(50)33(17(8-43)62-39)65-37-27(53)22(48)21(47)15(6-41)60-37/h2-5,15-19,21-45,47-57H,6-10H2,1H3
InChI Key:
RFMBJSRGXVXZHF-UHFFFAOYSA-N
SMILES:
OCC1OC(OC2C(CO)OC(C(C2O)O)Oc2ccc3c(c2)oc(=O)cc3C)C(C(C1OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O)O)O

Properties

Complexity:
1660  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
986.311g/mol
Formal Charge:
0
Heavy Atom Count:
68  
Hydrogen Bond Acceptor Count:
28  
Hydrogen Bond Donor Count:
16  
Isotope Atom Count:
0
Molecular Weight:
986.876g/mol
Monoisotopic Mass:
986.311g/mol
Rotatable Bond Count:
15  
Topological Polar Surface Area:
442A^2
Undefined Atom Stereocenter Count:
25  
Undefined Bond Stereocenter Count:
0
XLogP3:
-9.4  

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