Calycosin-7-glucoside (20633-67-4)

The CAS register number of Calycosin-7-O-beta-D-glucoside is 20633-67-4. It also can be called as 3-(3-hydroxy-4-methoxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one and the systematic name about this chemical is 3-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl β-D-glucopyranoside. The molecular formula about this chemical is C₂₂H₂₂O₁₀ and molecular weight is 446.40. It belongs to the Iso-Flavones.

Physical properties about Calycosin-7-O-beta-D-glucoside are: (1)ACD/LogP: 0.09; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.08; (4)ACD/LogD (pH 7.4): 0.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.5; (8)ACD/KOC (pH 7.4): 26.28; (9)#H bond acceptors: 10; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 100.14Ų; (13)Index of Refraction: 1.674; (14)Molar Refractivity: 108.47 cm³; (15)Molar Volume: 288.7 cm³; (16)Polarizability: 43x10^-24cm³; (17)Surface Tension: 77.6 dyne/cm; (18)Enthalpy of Vaporization: 114.03 kJ/mol; (19)Boiling Point: 745.2 °C at 760 mmHg; (20)Vapour Pressure: 2.51E-23 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3c4ccc(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)cc4O/C=C3/c2ccc(OC)c(O)c2
(2)InChI: InChI=1/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
(3)InChIKey: WACBUPFEGWUGPB-MIUGBVLSBU
(4)Std. InChI: InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
(5)Std. InChIKey: WACBUPFEGWUGPB-MIUGBVLSSA-N