The Atractyloside A, with the CAS registry number 126054-77-1, has the systematic name of (3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one. And the molecular formula of the chemical is C₂₁H₃₆O₁₀.

The characteristics of this chemical are as followings: (1)# of Rule of 5 Violations: 2; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 10; (7)#H bond donors: 7; (8)#Freely Rotating Bonds: 12; (9)Polar Surface Area: 177.14 Å²; (10)Index of Refraction: 1.6; (11)Molar Refractivity: 107.348 cm³; (12)Molar Volume: 313.808 cm³; (13)Polarizability: 42.556×10^-24cm³; (14)Surface Tension: 73.966 dyne/cm; (15)Density: 1.429 g/cm³; (16)Flash Point: 234.092 °C; (17)Enthalpy of Vaporization: 114.865 kJ/mol; (18)Boiling Point: 684.778 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
(2)InChI: C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
(3)InChIKey: QNBLVYVBWDIWDM-BSLJOXIBBN