Saikosaponin B2

The Saikosaponin B2 is an organic compound with the formula C₄₂H₆₈O₁₃. The systematic name of this chemical is (3β,16α)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-β-D-galactopyranoside. With the CAS registry number 58316-41-9, it is also named as β-D-galactopyranoside, (3β,16α)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-. Besides, it should be stored in a dark, cool, dry place.

Physical properties about Saikosaponin B2 are: (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.

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@]5(C)C\C6=C7/C=C\[C@H]4[C@@](C)(CC[C@@H]3[C@]4(C)CC[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O)[C@@]3(C)CO)[C@]7(C)C[C@@H](O)[C@@]6(CO)CC5
(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-ORAXXRKOBH
(4)Std. InChI: InChI=1S/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
(5)Std. InChIKey: WRYJYFCCMSVEPQ-ORAXXRKOSA-N