Cholest-5-en-3-ol (3b)-, 3-docosanoate (61510-09-6)

The Cholesteryl behenate with the CAS number 61510-09-6 is also called Cholest-5-en-3-ol (3b)-, 3-docosanoate. The IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docosanoate. Its molecular formula is C₄₉H₈₈O₂. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the Cholesteryl behenate are: (1)ACD/LogP: 21.33; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 21.33; (4)ACD/LogD (pH 7.4): 21.33; (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: 27; (12)Polar Surface Area: 26.3Ų; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 222.17 cm³; (15)Molar Volume: 750.2 cm³; (16)Polarizability: 88.07×10^-24cm³; (17)Surface Tension: 38 dyne/cm; (18)Enthalpy of Vaporization: 103.96 kJ/mol; (19)Vapour Pressure: 4.61×10^-20 mmHg at 25°C.

You can still convert the following datas into 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)CCCCCCCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
(3)InChIKey: WBOQXYUYHINMOC-FTAWAYKBBH