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120104-58-7 | D-erythro-α-L-gluco-2-Nonulopyranosonic acid, 5-(acetylamino)-2-chloro-2,5-dideoxy-3-S-phenyl-3-thio-, methyl ester, 4,7,8,9-tetraacetate
CAS No: 120104-58-7 Catalog No: AG000QBD MDL No:
Product Description
Catalog Number:
AG000QBD
Chemical Name:
D-erythro-α-L-gluco-2-Nonulopyranosonic acid, 5-(acetylamino)-2-chloro-2,5-dideoxy-3-S-phenyl-3-thio-, methyl ester, 4,7,8,9-tetraacetate
CAS Number:
120104-58-7
Molecular Formula:
C26H32ClNO12S
Molecular Weight:
618.0498
IUPAC Name:
methyl (2S,3S,4S,5S)-5-acetamido-4-acetyloxy-2-chloro-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
InChI:
InChI=1S/C26H32ClNO12S/c1-13(29)28-20-22(21(38-16(4)32)19(37-15(3)31)12-36-14(2)30)40-26(27,25(34)35-6)24(23(20)39-17(5)33)41-18-10-8-7-9-11-18/h7-11,19-24H,12H2,1-6H3,(H,28,29)/t19-,20+,21-,22?,23+,24+,26+/m1/s1
InChI Key:
UCRSUTGMKNMKAW-CSKOYBJVSA-N
SMILES:
COC(=O)[C@@]1(Cl)OC([C@@H]([C@H](OC(=O)C)COC(=O)C)OC(=O)C)[C@@H]([C@@H]([C@@H]1Sc1ccccc1)OC(=O)C)NC(=O)C
Properties
Complexity:
990
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
617.133g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
618.047g/mol
Monoisotopic Mass:
617.133g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
195A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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