Urs-12-en-28-oic acid,2,3-dihydroxy-, b-D-glucopyranosylester, (2a,3b)- (155653-85-3)

The (2alpha,3beta)-2,3-Dihydroxy-urs-12-en-28-oic acid beta-D-glucopyranosyl ester, with CAS registry number 155653-85-3, belongs to the following product categories: Pentacyclic Triterpenes. It has the systematic name of 1-O-[(2alpha,3beta)-2,3-dihydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose.

Physical properties about this chemical are: (1)ACD/LogP: 6.95; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 6.94; (4)ACD/LogD (pH 7.4): 6.94; (5)ACD/BCF (pH 5.5): 111655.88; (6)ACD/BCF (pH 7.4): 111654.41; (7)ACD/KOC (pH 5.5): 142840.69; (8)ACD/KOC (pH 7.4): 142838.8; (9)#H bond acceptors: 9; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 156.91 Å²; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 168.75 cm³; (15)Molar Volume: 497.6 cm³; (16)Polarizability: 66.89×10^-24cm³; (17)Surface Tension: 59.8 dyne/cm; (18)Enthalpy of Vaporization: 119.35 kJ/mol; (19)Vapour Pressure: 1.36E-23 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O;
(2)InChI: InChI=1/C36H58O9/c1-18-10-13-36(31(43)45-30-28(41)27(40)26(39)22(17-37)44-30)15-14-34(6)20(25(36)19(18)2)8-9-24-33(5)16-21(38)29(42)32(3,4)23(33)11-12-35(24,34)7/h8,18-19,21-30,37-42H,9-17H2,1-7H3/t18-,19+,21-,22-,23+,24-,25+,26-,27+,28-,29+,30+,33+,34-,35-,36+/m1/s1
(3)InChIKey: HZKJZYRLLBKBHA-CKPBXHSSBW
(4)Std. InChI: InChI=1S/C36H58O9/c1-18-10-13-36(31(43)45-30-28(41)27(40)26(39)22(17-37)44-30)15-14-34(6)20(25(36)19(18)2)8-9-24-33(5)16-21(38)29(42)32(3,4)23(33)11-12-35(24,34)7/h8,18-19,21-30,37-42H,9-17H2,1-7H3/t18-,19+,21-,22-,23+,24-,25+,26-,27+,28-,29+,30+,33+,34-,35-,36+/m1/s1
(5)Std. InChIKey: HZKJZYRLLBKBHA-CKPBXHSSSA-N