Olean-12-en-28-oicacid, 3-(benzoyloxy)-, (3b)- (9CI) (6153-31-7)

The Oleanolic acid benzoate, with the CAS registry number 6153-31-7, has the systematic name of olean-12-en-28-oic acid, 3-(benzoyloxy)-, (3β)-. It belongs to the product category of Pentacyclic triterpenes. And the molecular formula of the chemical is C₃₇H₅₂O₄.

The characteristics of Oleanolic acid benzoate are as followings: (1)ACD/LogP: 11.97; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 11.05; (4)ACD/LogD (pH 7.4): 9.25; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 9309655; (8)ACD/KOC (pH 7.4): 146519.67; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 63.6 Å²; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 163.24 cm³; (15)Molar Volume: 494.7 cm³; (16)Polarizability: 64.71×10^-24cm³; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 1.13 g/cm³; (19)Flash Point: 188.4 °C; (20)Enthalpy of Vaporization: 98.06 kJ/mol; (21)Boiling Point: 630.7 °C at 760 mmHg; (22)Vapour Pressure: 8.9E-17 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)c6ccccc6
(2)InChI: InChI=1/C37H52O4/c1-32(2)19-21-37(31(39)40)22-20-35(6)25(26(37)23-32)13-14-28-34(5)17-16-29(41-30(38)24-11-9-8-10-12-24)33(3,4)27(34)15-18-36(28,35)7/h8-13,26-29H,14-23H2,1-7H3,(H,39,40)/t26-,27-,28+,29-,34-,35+,36+,37-/m0/s1
(3)InChIKey: AFUJWZAKNFIQGK-RRLKWQEHBZ