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4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[2-O-(3,4,5-trihydroxybenzoyl)-b-D-galactopyranosyl]oxy]- (53209-27-1)

Identification
Name:4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[2-O-(3,4,5-trihydroxybenzoyl)-b-D-galactopyranosyl]oxy]-
Synonyms:Benzoicacid, 3,4,5-trihydroxy-, 2'-ester with 2-(3,4-dihydroxyphenyl)-3-(b-D-galactopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one;2''-O-Galloylhyperin;Quercetin 3-b-galactoside-2''-gallate;
CAS:53209-27-1
Molecular Formula: C28H24O16
Molecular Weight: 616.48
InChI: InChI=1/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21+,23+,26-,28+/m1/s1
Molecular Structure: (C28H24O16) Benzoicacid, 3,4,5-trihydroxy-, 2'-ester with 2-(3,4-dihydroxyphenyl)-3-(b-D-galactopyranosyloxy)-5,...
Properties
Density:1.94g/cm3
Refractive index:1.837
Specification:

The CAS register number of 2'-O-Galloylhyperin is . It also can be called as 4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[2-O-(3,4,5-trihydroxybenzoyl)-b-D-galactopyranosyl]oxy]- and the systematic name about this chemical is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 2-O-[(3,4,5-trihydroxyphenyl)carbonyl]-β-D-galactopyranoside. The molecular formula about this chemical is C28H24O16 and molecular weight is 616.48. This chemical can be isolated from Pyrola calliantha.

Physical properties about 2'-O-Galloylhyperin are: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 16; (4)#H bond donors: 10; (5)#Freely Rotating Bonds: 17; (6)Polar Surface Area: 163.36Å2; (7)Index of Refraction: 1.837; (8)Molar Refractivity: 140.23 cm3; (9)Molar Volume: 317.2 cm3; (10)Polarizability: 55.59x10-24cm3; (11)Surface Tension: 150.1 dyne/cm; (12)Enthalpy of Vaporization: 170.46 kJ/mol; (13)Boiling Point: 1106.9 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3C(\O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2OC(=O)c1cc(O)c(O)c(O)c1)CO)=C(/Oc4cc(O)cc(O)c34)c5ccc(O)c(O)c5
(2)InChI: InChI=1/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21+,23+,26-,28+/m1/s1
(3)InChIKey: PXGWEUQZDRUMRE-UNZYZCBSBO
(4)Std. InChI: InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21+,23+,26-,28+/m1/s1
(5)Std. InChIKey: PXGWEUQZDRUMRE-UNZYZCBSSA-N

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