yemuoside YM(10)

The Ciwujianoside B, with CAS registry number of 1114902-16-8, has the systematic name of 6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-{[(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-6a,6b,9,9,12a-pent amethyl-2-methylidene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicen-4a(2H)-yl]carbonyl}-beta-D-glucopyranose. And it also called Yemuoside YM10.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.30; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 5.3; (4)ACD/LogD (pH 7.4): 5.3; (5)ACD/BCF (pH 5.5): 6257.79; (6)ACD/BCF (pH 7.4): 6257.74; (7)ACD/KOC (pH 5.5): 18146.46; (8)ACD/KOC (pH 7.4): 18146.3; (9)#H bond acceptors: 25; (10)#H bond donors: 14; (11)#Freely Rotating Bonds: 27; (12)Polar Surface Area: 238.59 Å²; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 287.86 cm³; (15)Molar Volume: 801.9 cm³; (16)Polarizability: 114.11×10^-24cm³; (17)Surface Tension: 80.1 dyne/cm; (18)Density: 1.48 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)[C@@]%105[C@H](/C4=C/C[C@H]9[C@](C)([C@]4(C)CC5)CC[C@@H]8[C@]9(C)CC[C@H ](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C8(C)C)C\C(=C)CC%10
(2)InChI: InChI=1/C58H92O25/c1-23-11-16-58(53(73)83-51-44(71)40(67)37(64)30(79-51)22-75-48-45(72)41(68)46(29(20-59)78-48)81-49-42(69)38(65)34(61)24(2)76-49)18-17-56(7)26(27(58)19-23)9-10-32-55(6)14-13-33(54(4,5)31(55)12-15-57(32,56)8)80-52-47(36(63)28(60)21-74-52)82-50-43(70)39(66)35(62)25(3)77-50/h9,24-25,27-52,59-72H,1,10-22H2,2-8H3/t24-,25-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56+,57+,58-/m0/s1
(3)InChIKey: UPROOJBJZLZCGS-CHTHVDMYBP