ASTRAGALOSIDE

The Astragaloside, with the CAS registry number 17429-69-5, is also known as 4H-1-Benzopyran-4-one,3-[(6-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-. This chemical's molecular formula is C₂₈H₃₂O₁₇ and molecular weight is 640.54. What's more, its IUPAC name is called 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

Physical properties about Astragaloside are: (1)ACD/LogP: -1.569; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.66; (4)ACD/LogD (pH 7.4): -3.11; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.74; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 17; (10)#H bond donors: 10; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 274.75 Å²; (13)Index of Refraction: 1.746; (14)Molar Refractivity: 144.545 cm³; (15)Molar Volume: 356.105 cm³; (16)Polarizability: 57.302×10^-24cm³; (17)Surface Tension: 119.863 dyne/cm; (18)Density: 1.799 g/cm³; (19)Flash Point: 327.474 °C; (20)Enthalpy of Vaporization: 152.923 kJ/mol; (21)Boiling Point: 1000.573 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C3C(\O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(/Oc4cc(O)cc(O)c34)c5ccc(O)c(OC)c5
(2) InChI: InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(20(35)17-12(32)5-10(30)6-14(17)42-25)45-28-24(39)22(37)19(34)16(44-28)8-41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1
(3) InChIKey: GPZLFWVUSQREQH-QDYVESOYSA-N