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137830-19-4

137830-19-4 | 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2-O-β-D-mannopyranosyl-β-D-allopyranosyl)oxy]-7-methoxy-

CAS No: 137830-19-4 Catalog No: AG0013X5 MDL No:

Product Description

Catalog Number:
AG0013X5
Chemical Name:
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2-O-β-D-mannopyranosyl-β-D-allopyranosyl)oxy]-7-methoxy-
CAS Number:
137830-19-4
Molecular Formula:
C28H32O17
Molecular Weight:
640.5435
IUPAC Name:
3-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
InChI:
InChI=1S/C28H32O17/c1-40-10-5-13(33)17-14(6-10)41-24(9-2-3-11(31)12(32)4-9)25(20(17)36)44-28-26(22(38)19(35)16(8-30)43-28)45-27-23(39)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,26-35,37-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22-,23+,26-,27+,28+/m1/s1
InChI Key:
CEZKIFXYWPTANH-ZJFPABROSA-N
SMILES:
OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O

Properties

Complexity:
1060  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
10  
Defined Bond Stereocenter Count:
0
Exact Mass:
640.164g/mol
Formal Charge:
0
Heavy Atom Count:
45  
Hydrogen Bond Acceptor Count:
17  
Hydrogen Bond Donor Count:
10  
Isotope Atom Count:
0
Molecular Weight:
640.547g/mol
Monoisotopic Mass:
640.164g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
275A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9  

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