Cholest-5-en-3-ol (3b)-, 3-(3-phenyl-2-propenoate) (1990-11-0)

The Cholesteryl cinnamate, with the cas registry number 1990-11-0 and EINECS registry number 217-869-9, has the systematic name of (3β)-cholest-5-en-3-yl (2E)-3-phenylprop-2-enoate. It is a kind of off-white solid, and belongs to the following product categories: Bases; Related Reagents; Nucleotides. And the molecular formula of the chemical is C₃₆H₅₂O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 12.72; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 12.72; (4)ACD/LogD (pH 7.4): 12.72; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 158.81 cm³; (15)Molar Volume: 497 cm³; (16)Polarizability: 62.95×10^-24cm³; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.03 g/cm³; (19)Flash Point: 250.3 °C; (20)Enthalpy of Vaporization: 88.79 kJ/mol; (21)Boiling Point: 595.9 °C at 760 mmHg; (22)Vapour Pressure: 3.65E-14 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O[C@@H]4C/C3=C/C[C@@H]1[C@H](CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(C)C)C)[C@@]3(C)CC4)\C=C\c5ccccc5
(2)InChI: InChI=1/C36H52O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h6-8,12-15,19,25-26,29-33H,9-11,16-18,20-24H2,1-5H3/b19-14+/t26-,29+,30+,31-,32+,33+,35+,36-/m1/s1
(3)InChIKey: FESYLMLHRKCTFF-MFLJIVHPBY