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| CAS No.: | 7681-14-3 |
|---|---|
| Name: | Prednisolone tebutate |
| Molecular Structure: | |
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| Formula: | C27H38O6 |
| Molecular Weight: | 458.59 |
| Synonyms: | Pregna-1,4-diene-3,20-dione,11b,17,21-trihydroxy-,21-(3,3-dimethylbutyrate) (6CI,7CI,8CI);11b,17,21-Trihydroxypregna-1,4-diene-3,20-dione21-(3,3-dimethylbutyrate);Codelcortone TBA;Hydeltra TBA;Predalone TBA;Prednisolone 21-tert-butylacetate;Prednisolone TBA;Prednisolone tebutate;Prednisolone tert-butylacetate; |
| EINECS: | 231-661-5 |
| Density: | 1.21 g/cm3 |
| Melting Point: | 266-273° |
| Boiling Point: | 606.7 °C at 760 mmHg |
| Flash Point: | 197.7 °C |
| PSA: | 100.90000 |
| LogP: | 3.54470 |
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- Total:17 Page 1 of 1 1
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Specification
The Prednisolone tebutate, with the cas registry number 7681-14-3 and EINECS registry number 231-661-5, has the systematic name of (11β)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 3,3-dimethylbutanoate. And the molecular formula of the chemical is C27H38O6.
The characteristics of this chemical are as followings: (1)ACD/LogP: 4.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.34; (4)ACD/LogD (pH 7.4): 4.34; (5)ACD/BCF (pH 5.5): 1175.73; (6)ACD/BCF (pH 7.4): 1175.72; (7)ACD/KOC (pH 5.5): 5486.9; (8)ACD/KOC (pH 7.4): 5486.83; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 78.9 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 123.59 cm3; (15)Molar Volume: 377.4 cm3; (16)Polarizability: 48.99×10-24cm3; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 197.7 °C; (20)Enthalpy of Vaporization: 103.44 kJ/mol; (21)Boiling Point: 606.7 °C at 760 mmHg; (22)Vapour Pressure: 2.97E-17 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC(=O)[C@@]1(O)CC[C@H]2[C@H]4[C@H]([C@@H](O)C[C@]12C)[C@]/3(/C=C\C(=O)\C=C\3CC4)C)CC(C)(C)C
(2)InChI: InChI=1/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1
(3)InChIKey: HUMXXHTVHHLNRO-KAJVQRHHBK