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116783-35-8 | L-Threonine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-O-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-α-D-galactopyranosyl]-
CAS No: 116783-35-8 Catalog No: AG000D89 MDL No:MFCD00171374
Product Description
Catalog Number:
AG000D89
Chemical Name:
L-Threonine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-O-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-α-D-galactopyranosyl]-
CAS Number:
116783-35-8
Molecular Formula:
C33H38N2O13
Molecular Weight:
670.6604
MDL Number:
MFCD00171374
IUPAC Name:
(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
InChI:
InChI=1S/C33H38N2O13/c1-16(27(31(40)41)35-33(42)44-14-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25)45-32-28(34-17(2)36)30(47-20(5)39)29(46-19(4)38)26(48-32)15-43-18(3)37/h6-13,16,25-30,32H,14-15H2,1-5H3,(H,34,36)(H,35,42)(H,40,41)/t16-,26-,27+,28-,29+,30-,32+/m1/s1
InChI Key:
OXLCJWGAUPPZQJ-ZNHCDWFHSA-N
SMILES:
CC(=O)OC[C@H]1O[C@H](O[C@@H]([C@@H](C(=O)O)NC(=O)OCC2c3ccccc3c3c2cccc3)C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)NC(=O)C
Properties
Complexity:
1170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
670.237g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
670.668g/mol
Monoisotopic Mass:
670.237g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
202A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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