Saikosaponin B1 (58558-08-0)

The Saikosaponin B1, with the CAS registry number 58558-08-0, has the systematic name of (3β,16β)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-β-D-galactopyranoside. And the molecular formula of the chemical is C₄₂H₆₈O₁₃.

The characteristics of Saikosaponin B1 are as followings: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 316; (6)ACD/BCF (pH 7.4): 316; (7)ACD/KOC (pH 5.5): 2142; (8)ACD/KOC (pH 7.4): 2142; (9)#H bond acceptors: 13; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 218.99 Å²; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 202.119 cm³; (15)Molar Volume: 576.224 cm³; (16)Polarizability: 80.126×10^-24cm³; (17)Surface Tension: 68.505 dyne/cm; (18)Density: 1.355 g/cm³; (19)Flash Point: 504.075 °C; (20)Enthalpy of Vaporization: 150.179 kJ/mol; (21)Boiling Point: 909.877 °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@@H]6[C@@H](O)[C@H](O[C@H]4CC[C@]3(C)[C@H]5/C=C\C2=C1/CC(C)(C)CC[C@]1(CO)[C@@H](O)C[C@@]2(C)[C@]5(C)CC[C@H]3[C@]4(C)CO)O[C@H](C)[C@@H]6O)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO
(2)InChI: InChI=1/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
(3)InChIKey: WRYJYFCCMSVEPQ-MNIDVGFKBX