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114661-01-7 | L-Serine, O-[2-(acetylamino)-6-O-(N-acetyl-α-neuraminosyl)-2-deoxy-α-D-galactopyranosyl]-
CAS No: 114661-01-7 Catalog No: AG000EYK MDL No:
Product Description
Catalog Number:
AG000EYK
Chemical Name:
L-Serine, O-[2-(acetylamino)-6-O-(N-acetyl-α-neuraminosyl)-2-deoxy-α-D-galactopyranosyl]-
CAS Number:
114661-01-7
Molecular Formula:
C22H37N3O16
Molecular Weight:
599.5397
IUPAC Name:
5-acetamido-2-[[5-acetamido-6-(2-amino-2-carboxyethoxy)-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
InChI:
InChI=1S/C22H37N3O16/c1-7(27)24-13-10(29)3-22(21(36)37,41-18(13)15(31)11(30)4-26)39-6-12-16(32)17(33)14(25-8(2)28)20(40-12)38-5-9(23)19(34)35/h9-18,20,26,29-33H,3-6,23H2,1-2H3,(H,24,27)(H,25,28)(H,34,35)(H,36,37)
InChI Key:
RMINQIRDFIBNLE-UHFFFAOYSA-N
SMILES:
OCC(C(C1OC(OCC2OC(OCC(C(=O)O)N)C(C(C2O)O)NC(=O)C)(CC(C1NC(=O)C)O)C(=O)O)O)O
Properties
Complexity:
941
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
599.217g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
11
Isotope Atom Count:
0
Molecular Weight:
599.543g/mol
Monoisotopic Mass:
599.217g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
317A^2
Undefined Atom Stereocenter Count:
12
Undefined Bond Stereocenter Count:
0
XLogP3:
-8.7
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