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| CAS No.: | 23838-12-2 |
|---|---|
| Name: | Cholesteryl 4-nitrobenzoate |
| Molecular Structure: | |
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| Formula: | C34H49NO4 |
| Molecular Weight: | 535.767 |
| Synonyms: | Cholest-5-en-3-ol(3b)-, 4-nitrobenzoate (9CI);Cholesterol, p-nitrobenzoate (6CI,7CI,8CI);Cholest-5-en-3b-ol p-nitrobenzoate;Cholesteryl4-nitrobenzoate;Cholesteryl p-nitrobenzoate;p-Nitrobenzoylcholesterol;Cholest-5-en-3beta-yl p-nitrobenzoate;[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-nitrobenzoate; |
| EINECS: | 245-901-1 |
| Density: | 1.11 g/cm3 |
| Boiling Point: | 619.2 °C at 760 mmHg |
| Flash Point: | 190.6 °C |
| PSA: | 72.12000 |
| LogP: | 9.68480 |
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Specification
The IUPAC name of Cholesteryl 4-nitrobenzoate is [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-nitrobenzoate. With the CAS registry number 23838-12-2, it is also named as Cholest-5-en-3beta-yl p-nitrobenzoate. The product is adrenal imaging agent. In addition, its molecular formula is C34H49NO4 and molecular weight is 535.76.
The other characteristics of Cholesteryl 4-nitrobenzoate can be summarized as: (1)EINECS: 245-901-1; (2)ACD/LogP: 12.28; (3)# of Rule of 5 Violations: 2; (4)ACD/LogD (pH 5.5): 12.28; (5)ACD/LogD (pH 7.4): 12.28; (6)ACD/BCF (pH 5.5): 1000000; (7)ACD/BCF (pH 7.4): 1000000; (8)ACD/KOC (pH 5.5): 10000000; (9)ACD/KOC (pH 7.4): 10000000; (10)#H bond acceptors: 5; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 9; (13)Polar Surface Area: 72.12 Å2; (14)Index of Refraction: 1.558; (15)Molar Refractivity: 155.67 cm3; (16)Molar Volume: 482.3 cm3; (17)Polarizability: 61.71×10-24cm3; (18)Surface Tension: 45.4 dyne/cm; (19)Density: 1.11 g/cm3; (20)Flash Point: 190.6 °C; (21)Enthalpy of Vaporization: 91.79 kJ/mol; (22)Boiling Point: 619.2 °C at 760 mmHg; (23)Vapour Pressure: 2.94E-15 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: [O-][N+](=O)c1ccc(cc1)C(=O)O[C@@H]4C\C5=C\C[C@@H]3[C@H](CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)[C@@]5(C)CC4
(2)InChI: InChI=1/C34H49NO4/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-11-25-21-27(17-19-33(25,4)31(28)18-20-34(29,30)5)39-32(36)24-9-12-26(13-10-24)35(37)38/h9-13,22-23,27-31H,6-8,14-21H2,1-5H3/t23-,27+,28+,29-,30+,31+,33+,34-/m1/s1
(3)InChIKey: MCSXGHLTXBACQB-AESKLMAPBR
(4)Std. InChI: InChI=1S/C34H49NO4/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-11-25-21-27(17-19-33(25,4)31(28)18-20-34(29,30)5)39-32(36)24-9-12-26(13-10-24)35(37)38/h9-13,22-23,27-31H,6-8,14-21H2,1-5H3/t23-,27+,28+,29-,30+,31+,33+,34-/m1/s1
(5)Std. InChIKey: MCSXGHLTXBACQB-AESKLMAPSA-N