Cascaroside A

The Cascaroside A, with the CAS registry number 53823-08-8, is also known as (10S)-1-Hydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one. This chemical's molecular formula is C₂₇H₃₂O₁₄ and molecular weight is 580.53. What's more, its systematic name is (1S)-1,5-anhydro-1-[(9S)-5-(β-D-glucopyranosyloxy)-4-hydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol.

Physical properties of Cascaroside A are: (1)ACD/LogP: -1.32; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 14; (4)#H bond donors: 10; (5)#Freely Rotating Bonds: 16; (6)Polar Surface Area: 137.06 Å²; (7)Index of Refraction: 1.726; (8)Molar Refractivity: 136.28 cm³; (9)Molar Volume: 342.5 cm³; (10)Polarizability: 54.02×10^-24cm³; (11)Surface Tension: 104.3 dyne/cm; (12)Density: 1.694 g/cm³; (13)Flash Point: 315.2 °C; (14)Enthalpy of Vaporization: 144.55 kJ/mol; (15)Boiling Point: 948.1 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4c1c(cc(cc1O)CO)[C@H](c3cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c34)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
(2)InChI: InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
(3)InChIKey: MNAYRSRTNMVAPR-ZHVWOXMGSA-N