ISORHAMNETIN 3-O-NEOHESPEROSIDE

The systematic name of 4H-1-Benzopyran-4-one,3-[[2-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)- is 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside. With the CAS registry number 55033-90-4, it is also named as Isorhamnetin 3-O-neohesperidoside. In addition, its molecular formula is C₂₈H₃₂O₁₆ and molecular weight is 624.5441.

The other characteristics of 4H-1-Benzopyran-4-one,3-[[2-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)- can be summarized as: (1)ACD/LogP: 0.36; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 33; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 406; (8)ACD/KOC (pH 7.4): 14; (9)#H bond acceptors: 16; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 254.52 Å²; (13)Index of Refraction: 1.728; (14)Molar Refractivity: 143.008 cm³; (15)Molar Volume: 358.927 cm³; (16)Polarizability: 56.693×10^-24cm³; (17)Surface Tension: 109.571 dyne/cm; (18)Density: 1.74 g/cm³; (19)Flash Point: 314.151 °C; (20)Enthalpy of Vaporization: 145.929 kJ/mol; (21)Boiling Point: 956.77 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C4c5c(O)cc(O)cc5O/C(c1ccc(O)c(OC)c1)=C4/O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]2O[C@H]([C@H](O)[C@@H](O)[C@H]2O)C
(2)InChI: InChI=1/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,26+,27-,28-/m0/s1
(3)InChIKey: QHLKSZBFIJJREC-SPSUIZEHBV
(4)Std. InChI: InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,26+,27-,28-/m0/s1
(5)Std. InChIKey: QHLKSZBFIJJREC-SPSUIZEHSA-N