ASTRAGALOSIDE I

With the CAS registry number 84680-75-1, Astragaloside I is also named as β-D-glucopyranoside, (3β,6α,16β,20R,24S)-3-[(2,3-di-O-acetyl-β-D-xylopyranosyl)oxy]-20,24-epoxy-16,25-dihydroxy-14-methyl-9,19-cyclocholestan-6-yl. The product's category is Miscellaneous Natural Products. It is white crystal. In addition, its molecular formula is C₄₃H₆₈O₁₆ and molecular weight is 840.99.

The other characteristics of Astragaloside I can be summarized as: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.537; (4)ACD/LogD (pH 7.4): 1.537; (5)ACD/BCF (pH 5.5): 8.668; (6)ACD/BCF (pH 7.4): 8.667; (7)ACD/KOC (pH 5.5): 163.293; (8)ACD/KOC (pH 7.4): 163.292; (9)#H bond acceptors: 16; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 240.36 Å²; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 207.686 cm³; (15)Molar Volume: 604.911 cm³; (16)Polarizability: 82.333×10^-24cm³; (17)Surface Tension: 67.499 dyne/cm; (18)Density: 1.39 g/cm³; (19)Flash Point: 265.49 °C; (20)Enthalpy of Vaporization: 150.305 kJ/mol; (21)Boiling Point: 910.64 °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: CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1OC(=O)C)O[C@H]2CC[C@]34C[C@@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H](C4C2)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O
(2)InChI: InChI=1/C43H68O16/c1-20(45)54-33-25(48)18-53-37(34(33)55-21(2)46)56-22-8-11-42-19-43(42)13-12-39(5)35(41(7)10-9-29(59-41)38(3,4)52)24(47)16-40(39,6)28(43)15-26(23(42)14-22)57-36-32(51)31(50)30(49)27(17-44)58-36/h22-37,44,47-52H,8-19H2,1-7H3/t22-,23,24-,25+,26-,27+,28-,29-,30+,31-,32+,33-,34+,35-,36+,37-,39+,40-,41+,42+,43+/m0/s1
(3)InChIKey: GBPDDYORNLOZID-ZHIISFHXBM