L-Proline, 1-[(3b)-3-hydroxy-28-oxoolean-12-en-28-yl]- (851475-45-1)

The N-[(3beta)-3-Hydroxy-28-oxoolean-12-en-28-yl]-L-proline, with the CAS registry number 851475-45-1, has the systematic name of L-proline, 1-[(3β)-3-hydroxy-28-oxoolean-12-en-28-yl]-. It belongs to the category of Pentacyclic triterpenes. And the molecular formula of the chemical is C₃₅H₅₅NO₄.

The characteristics of this chemical are as followings: (1)ACD/LogP: 8.58; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.8; (4)ACD/LogD (pH 7.4): 5.17; (5)ACD/BCF (pH 5.5): 32234.38; (6)ACD/BCF (pH 7.4): 753.66; (7)ACD/KOC (pH 5.5): 18309.51; (8)ACD/KOC (pH 7.4): 428.09; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 77.84 Å²; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 158.66 cm³; (15)Molar Volume: 480.1 cm³; (16)Polarizability: 62.89×10^-24cm³; (17)Surface Tension: 50.1 dyne/cm; (18)Density: 1.15 g/cm³; (19)Flash Point: 358.2 °C; (20)Enthalpy of Vaporization: 112.47 kJ/mol; (21)Boiling Point: 668.7 °C at 760 mmHg; (22)Vapour Pressure: 9.77E-21 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C[C@]1(C[C@@H]2[C@@](CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)C)O)C)C)C)(CC1)C(=O)N6[C@@H](CCC6)C(=O)O)C
(2)InChI: InChI=1/C35H55NO4/c1-30(2)16-18-35(29(40)36-20-8-9-24(36)28(38)39)19-17-33(6)22(23(35)21-30)10-11-26-32(5)14-13-27(37)31(3,4)25(32)12-15-34(26,33)7/h10,23-27,37H,8-9,11-21H2,1-7H3,(H,38,39)/t23-,24-,25-,26+,27-,32-,33+,34+,35-/m0/s1
(3)InChIKey: GIGRQXTYORXVQZ-PEAZGTECBE