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89354-48-3 | [(3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(S)-cyano-phenyl-methoxy]-3,4,5-trihydroxy-oxan-2-yl]methoxy]-4,5-dihydroxy-oxan-3-yl] 3-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoate
CAS No: 89354-48-3 Catalog No: AG003Z87 MDL No:
Product Description
Catalog Number:
AG003Z87
Chemical Name:
[(3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(S)-cyano-phenyl-methoxy]-3,4,5-trihydroxy-oxan-2-yl]methoxy]-4,5-dihydroxy-oxan-3-yl] 3-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoate
CAS Number:
89354-48-3
Molecular Formula:
C39H49NO21
Molecular Weight:
867.8005
IUPAC Name:
[(3R,4R,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[(S)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoate
InChI:
InChI=1S/C39H49NO21/c40-12-21(18-4-2-1-3-5-18)59-39-35(52)31(48)28(45)24(61-39)16-56-37-33(50)29(46)22(14-54-37)58-25(42)11-8-17-6-9-19(10-7-17)57-38-34(51)30(47)27(44)23(60-38)15-55-36-32(49)26(43)20(41)13-53-36/h1-11,20-24,26-39,41,43-52H,13-16H2/b11-8+/t20-,21-,22-,23-,24-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-/m1/s1
InChI Key:
GVPIOFYEBVTHHT-WAUBIPOJSA-N
SMILES:
N#C[C@H](c1ccccc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@H]([C@H]2O)O)OC(=O)C=Cc2ccc(cc2)O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O
Properties
Complexity:
1460
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
19
Defined Bond Stereocenter Count:
1
Exact Mass:
867.28g/mol
Formal Charge:
0
Heavy Atom Count:
61
Hydrogen Bond Acceptor Count:
22
Hydrogen Bond Donor Count:
11
Isotope Atom Count:
0
Molecular Weight:
867.807g/mol
Monoisotopic Mass:
867.28g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
347A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.2
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