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Cholest-5-en-3-ol (3b)-, 3-(nonylphenyl carbonate) (60474-62-6)

Identification
Name:Cholest-5-en-3-ol (3b)-, 3-(nonylphenyl carbonate)
Synonyms:Cholest-5-en-3-ol(3b)-, nonylphenyl carbonate (9CI);Cholesteryl nonylphenylcarbonate;
CAS:60474-62-6
Molecular Formula: C43H68O3
Molecular Weight: 633.01
InChI: InChI=1S/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-;/m0./s1
Molecular Structure: (C43H68O3) Cholest-5-en-3-ol(3b)-, nonylphenyl carbonate (9CI);Cholesteryl nonylphenylcarbonate;
Properties
Density:1.01 g/cm3
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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