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Cholest-5-en-3-ol (3b)-, carbonate (2:1) (29331-39-3)

Identification
Name:Cholest-5-en-3-ol (3b)-, carbonate (2:1)
Synonyms:Cholesterol,carbonate (2:1) (8CI);Carbonic acid, dicholesteryl ester (8CI);Cholesterylcarbonate;Dicholesteryl carbonate;
CAS:29331-39-3
Molecular Formula: C55H90O3
Molecular Weight: 799.3013
InChI: InChI=1/C55H90O3/c1-35(2)13-11-15-37(5)45-21-23-47-43-19-17-39-33-41(25-29-52(39,7)49(43)27-31-54(45,47)9)57-51(56)58-42-26-30-53(8)40(34-42)18-20-44-48-24-22-46(38(6)16-12-14-36(3)4)55(48,10)32-28-50(44)53/h17-18,35-38,41-50H,11-16,19-34H2,1-10H3
Molecular Structure: (C55H90O3) Cholesterol,carbonate (2:1) (8CI);Carbonic acid, dicholesteryl ester (8CI);Cholesterylcarbonate;Dich...
Properties
Density:1.03 g/cm3
Refractive index:1.539
Specification:

The Cholesteryl carbonate, with cas registry number 29331-39-3, has the systematic name of dicholest-5-en-3-yl carbonate. And its IUPAC name is bis[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate.

Physical properties about this chemical 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: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 243.07 cm3; (15)Molar Volume: 775.1 cm3; (16)Polarizability: 96.36×10-24cm3; (17)Surface Tension: 41.5 dyne/cm; (18)Enthalpy of Vaporization: 114.1 kJ/mol; (19)Vapour Pressure: 1.48E-24 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC3C/C2=C/CC1C4CCC(C(C)CCCC(C)C)C4(C)CCC1C2(C)CC3)OC8CCC7(\C(=C/CC6C5C(C(C(C)CCCC(C)C)CC5)(C)CCC67)C8)C
(2)InChI: InChI=1/C55H90O3/c1-35(2)13-11-15-37(5)45-21-23-47-43-19-17-39-33-41(25-29-52(39,7)49(43)27-31-54(45,47)9)57-51(56)58-42-26-30-53(8)40(34-42)18-20-44-48-24-22-46(38(6)16-12-14-36(3)4)55(48,10)32-28-50(44)53/h17-18,35-38,41-50H,11-16,19-34H2,1-10H3
(3)InChIKey: JWXLCQHWBFHMOI-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C55H90O3/c1-35(2)13-11-15-37(5)45-21-23-47-43-19-17-39-33-41(25-29-52(39,7)49(43)27-31-54(45,47)9)57-51(56)58-42-26-30-53(8)40(34-42)18-20-44-48-24-22-46(38(6)16-12-14-36(3)4)55(48,10)32-28-50(44)53/h17-18,35-38,41-50H,11-16,19-34H2,1-10H3
(5)Std. InChIKey: JWXLCQHWBFHMOI-UHFFFAOYSA-N

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