Saikosaponin C

The Saikosaponin C, with the CAS registry number 20736-08-7, is also known as β-D-glucopyranoside, (3β,16β)-13,28-epoxy-16-hydroxyolean-11-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1->4)-O-[β-D-glucopyranosyl-(1->6)]-. It belongs to the product category of Saponins. This chemical's molecular formula is C₄₈H₇₈O₁₇ and molecular weight is 943.12. What's more, its systematic name is (3β,13α,16β,17α)-16-Hydroxy-13,28-epoxyolean-11-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->4)-[β-D-glucopyranosyl-(1->6)]-β-D-glucopyranoside.

Physical properties about Saikosaponin C: (1)ACD/LogP: 0.92; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.92; (4)ACD/LogD (pH 7.4): 0.92; (5)ACD/BCF (pH 5.5): 2.95; (6)ACD/BCF (pH 7.4): 2.95; (7)ACD/KOC (pH 5.5): 75.38; (8)ACD/KOC (pH 7.4): 75.38; (9)#H bond acceptors: 17; (10)#H bond donors: 10; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 266.91 Å²; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 233 cm³; (15)Molar Volume: 660.106 cm³; (16)Polarizability: 92.369×10^-24cm³; (17)Surface Tension: 71.7480010986328 dyne/cm; (18)Density: 1.405 g/cm³.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O[C@@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]9O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]7CC[C@@]6([C@H]5/C=C\[C@@]83OC[C@]4([C@H]3CC(C)(C)CC4)[C@@H](O)C[C@]8([C@]5(C)CC[C@H]6C7(C)C)C)C)C
(2) InChI: InChI=1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45+,46-,47+,48-/m0/s1
(3) InChIKey: VJEMOEYSQDKAQF-JDRYWMLESA-N