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Cholesteryl 4-nonylphenyl carbonate

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Name

Cholesteryl 4-nonylphenyl carbonate

EINECS N/A
CAS No. 60474-62-6 Density 1.01 g/cm3
PSA 35.53000 LogP 12.90510
Solubility N/A Melting Point N/A
Formula C43H68O3 Boiling Point 675 °C at 760 mmHg
Molecular Weight 633.01 Flash Point 153.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 60474-62-6 (Cholesteryl 4-nonylphenyl carbonate) Hazard Symbols N/A
Synonyms

Cholest-5-en-3-ol(3b)-, nonylphenyl carbonate (9CI);Cholesteryl nonylphenylcarbonate;

 

Cholesteryl 4-nonylphenyl carbonate Specification

The CAS register number of Cholesteryl 4-nonylphenyl carbonate is 60474-62-6. It also can be called as Cholest-5-en-3-ol (3b)-, 3-(nonylphenyl carbonate) and the IUPAC name about this chemical is [2-[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]-4-nonylphenyl] hydrogen carbonate.

Physical properties about Cholesteryl 4-nonylphenyl carbonate are: (1)ACD/LogP: 16.79; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 16.79; (4)ACD/LogD (pH 7.4): 16.79; (5)#H bond acceptors: 3; (6)#Freely Rotating Bonds: 17; (7)Polar Surface Area: 35.53Å2; (8)Index of Refraction: 1.533; (9) Molar Refractivity: 193.05 cm3; (10)Molar Volume: 621.4 cm3; (11)Polarizability: 76.53x10-24cm3; (12)Surface Tension: 41.2 dyne/cm; (13)Enthalpy of Vaporization: 99.12 kJ/mol; (14)Boiling Point: 675 °C at 760 mmHg; (15)Vapour Pressure: 4.45E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCCCCCCCc1ccc(cc1)OC(=O)O[C@H]3CC[C@]4(C)[C@H]5CC[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCCC(C)C)[C@@H]5CC=C4C3
(2)InChI: InChI=1/C43H68O3/c1-7-8-9-10-11-12-13-17-33-18-21-35(22-19-33)45-41(44)46-36-26-28-42(5)34(30-36)20-23-37-39-25-24-38(32(4)16-14-15-31(2)3)43(39,6)29-27-40(37)42/h18-22,31-32,36-40H,7-17,23-30H2,1-6H3/t32-,36+,37+,38-,39+,40+,42+,43-/m1/s1
(3)InChIKey: UUWUIHHEUZZYGW-FJMRLGANBT
(4)Std. InChI: InChI=1S/C43H68O3/c1-7-8-9-10-11-12-13-17-33-18-21-35(22-19-33)45-41(44)46-36-26-28-42(5)34(30-36)20-23-37-39-25-24-38(32(4)16-14-15-31(2)3)43(39,6)29-27-40(37)42/h18-22,31-32,36-40H,7-17,23-30H2,1-6H3/t32-,36+,37+,38-,39+,40+,42+,43-/m1/s1
(5)Std. InChIKey: UUWUIHHEUZZYGW-FJMRLGANSA-N

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