The CAS register number of Isorhamnetin-3-O-rutinoside is 604-80-8. It also can be called as 4H-1-Benzopyran-4-one,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)- and the IUPAC name about this chemical is 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one. The molecular formula about this chemical is C₂₈H₃₂O₁₆ and the molecular weight is 624.54. It belongs to the Flavanols.

Physical properties about Isorhamnetin-3-O-rutinoside are: (1)ACD/LogP: 1.73; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 0.19; (5)ACD/BCF (pH 5.5): 9.94; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 170.22; (8)ACD/KOC (pH 7.4): 5.96; (9)#H bond acceptors: 16; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 254.52Ų; (13)Index of Refraction: 1.728; (14)Molar Refractivity: 143 cm³; (15)Molar Volume: 358.9 cm³; (16)Polarizability: 56.69x10^-24cm³; (17)Surface Tension: 109.5 dyne/cm; (18)Enthalpy of Vaporization: 145.35 kJ/mol; (19)Boiling Point: 953.1 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccc(cc1OC)C=5Oc2cc(O)cc(O)c2C(=O)C=5O[C@@H]4O[C@H](CO[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]4O
(2)InChI: InChI=1/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19-,21+,22+,23+,24-,27+,28+/m1/s1
(3)InChIKey: UIDGLYUNOUKLBM-OPUWVCDQBA
(4)Std. InChI: InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19-,21+,22+,23+,24-,27+,28+/m1/s1
(5)Std. InChIKey: UIDGLYUNOUKLBM-OPUWVCDQSA-N

The toxicity data is as follows: