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132760-29-3

132760-29-3 | D-Glucose, 2-deoxy-2-[(2,2-difluoro-3-hydroxy-1-oxotetradecyl)amino]-, 4-(dihydrogen phosphate) 3-[3-[(1-oxotetradecyl)oxy]tetradecanoate], [2(R),3(R)]- (9CI)

CAS No: 132760-29-3 Catalog No: AG00114A MDL No:

Product Description

Catalog Number:
AG00114A
Chemical Name:
D-Glucose, 2-deoxy-2-[(2,2-difluoro-3-hydroxy-1-oxotetradecyl)amino]-, 4-(dihydrogen phosphate) 3-[3-[(1-oxotetradecyl)oxy]tetradecanoate], [2(R),3(R)]- (9CI)
CAS Number:
132760-29-3
Molecular Formula:
C48H90F2NO12P
Molecular Weight:
942.1983
IUPAC Name:
[(2R,3S,4R,5R)-5-[(2,2-difluoro-3-hydroxytetradecanoyl)amino]-6-hydroxy-2-(hydroxymethyl)-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-3-yl]oxy-hydroxy-oxophosphanium
InChI:
InChI=1S/C48H87F2NO12P/c1-4-7-10-13-16-19-20-23-26-29-32-35-41(54)60-38(33-30-27-24-21-17-14-11-8-5-2)36-42(55)62-45-43(46(56)61-39(37-52)44(45)63-64(58)59)51-47(57)48(49,50)40(53)34-31-28-25-22-18-15-12-9-6-3/h38-40,43-46,52-53,56H,4-37H2,1-3H3/q-1/p+2/t38?,39-,40?,43-,44-,45-,46?/m1/s1
InChI Key:
QCKIYGREHKINKM-YNQYSCRBSA-P
SMILES:
CCCCCCCCCCCCCC(=O)OC(CC(=O)O[C@@H]1[C@@H](NC(=O)C(C(CCCCCCCCCCC)O)(F)F)C(O)O[C@@H]([C@H]1OP(=O)O)CO)CCCCCCCCCCC

Properties

Complexity:
1220  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
4  
Defined Bond Stereocenter Count:
0
Exact Mass:
940.609g/mol
Formal Charge:
1  
Heavy Atom Count:
64  
Hydrogen Bond Acceptor Count:
14  
Hydrogen Bond Donor Count:
5  
Isotope Atom Count:
0
Molecular Weight:
941.206g/mol
Monoisotopic Mass:
940.609g/mol
Rotatable Bond Count:
44  
Topological Polar Surface Area:
198A^2
Undefined Atom Stereocenter Count:
3  
Undefined Bond Stereocenter Count:
0
XLogP3:
15.4  

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