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| CAS No.: | 126544-47-6 |
|---|---|
| Name: | Ciclesonide |
| Molecular Structure: | |
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| Formula: | C32H44O7 |
| Molecular Weight: | 540.697 |
| Synonyms: | Ciclesonide，;Pregna-1,4-diene-3,20-dione,16,17-[(cyclohexylmethylene)bis(oxy)]-11-hydroxy-21-(2-methyl-1-oxopropoxy)-,[11b,16a(R)]-;(R)-11b,16a,17,21-Tetrahydroxypregna-1,4-diene-3,20-dionecyclic 16,17-acetal with cyclohexanecarboxaldehyde, 21-isobutyrate;Alvesco;Omnaris;RPR 251526; |
| Density: | 1.23 g/cm3 |
| Melting Point: | 202-209?C |
| Boiling Point: | 665 °C at 760 mmHg |
| Flash Point: | 210 °C |
| PSA: | 99.13000 |
| LogP: | 4.70390 |
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Specification
The Ciclesonide, with the CAS registry number 126544-47-6, is also known as (R)-11b,16a,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with cyclohexanecarboxaldehyde 21-isobutyrate. This chemical's molecular formula is C32H44O7 and molecular weight is 540.69. Its systematic name is called 2-[(4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)-8-cyclohexyl-5-hydroxy-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethyl 2-m ethylpropanoate. This chemical's classification codes are Anti-Allergic Agents; Glucocorticoid; Glucocorticoids; Treatment of asthma as prophylactic therapy in adults and adolescents.
Physical properties of Ciclesonide: (1)ACD/LogP: 6.13; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.13; (4)ACD/LogD (pH 7.4): 6.13; (5)ACD/BCF (pH 5.5): 26845.69; (6)ACD/BCF (pH 7.4): 26845.69; (7)ACD/KOC (pH 5.5): 51495.99; (8)ACD/KOC (pH 7.4): 51495.99; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.575; (13)Molar Refractivity: 144.51 cm3; (14)Molar Volume: 436.9 cm3; (15)Surface Tension: 51.8 dyne/cm; (16)Density: 1.23 g/cm3; (17)Flash Point: 210 °C; (18)Enthalpy of Vaporization: 111.93 kJ/mol; (19)Boiling Point: 665 °C at 760 mmHg; (20)Vapour Pressure: 1.61E-20 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(=O)[C@]25O[C@@H](O[C@@H]5C[C@H]1[C@H]4[C@H]([C@@H](O)C[C@@]12C)[C@]/3(/C=C\C(=O)\C=C\3CC4)C)C6CCCCC6)C(C)C
(2)InChI: InChI=1/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1
(3)InChIKey: LUKZNWIVRBCLON-GXOBDPJEBN