SOYASAPONIN I

The Soyasaponin Bb, with the cas registry number 51330-27-9, has the systematic name of (3β,22β)-22,24-dihydroxyolean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronic acid. It belongs to the product category of Miscellaneous Natural Products. And the molecular formula of the chemical is C₄₈H₇₈O₁₈.

The characteristics of this chemical are as followings: (1)ACD/LogP: 8.99; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 6.29; (4)ACD/LogD (pH 7.4): 5.29; (5)ACD/BCF (pH 5.5): 7924.22; (6)ACD/BCF (pH 7.4): 801.1; (7)ACD/KOC (pH 5.5): 3667.23; (8)ACD/KOC (pH 7.4): 370.74; (9)#H bond acceptors: 18; (10)#H bond donors: 11; (11)#Freely Rotating Bonds: 19; (12)Polar Surface Area: 173.98 Å²; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 234.71 cm³; (15)Molar Volume: 666.2 cm³; (16)Polarizability: 93.04×10^-24cm³; (17)Surface Tension: 73.7 dyne/cm; (18)Density: 1.41 g/cm³; (19)Flash Point: 291.2 °C; (20)Enthalpy of Vaporization: 169.45 kJ/mol; (21)Boiling Point: 1024.2 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@H]8O[C@@H](O[C@H]4CC[C@]3(C)[C@H]5C/C=C2/[C@@H]1CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@@]2(C)[C@]5(C)CC[C@H]3[C@@]4(C)CO)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]6O[C@H]([C@H](O)[C@@H](O) [C@H]6O)C)[C@@H](O)[C@@H]8OCopy
(2)InChI: InChI=1/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
(3)InChIKey: PTDAHAWQAGSZDD-IOVCITQVBS