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| CAS No.: | 53-33-8 |
|---|---|
| Name: | Paramethasone |
| Molecular Structure: | |
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| Formula: | C22H29FO5 |
| Molecular Weight: | 392.468 |
| Synonyms: | Pregna-1,4-diene-3,20-dione,6a-fluoro-11b,17,21-trihydroxy-16-methyl-(7CI);Pregna-1,4-diene-3,20-dione, 6a-fluoro-11b,17,21-trihydroxy-16a-methyl- (8CI);16a-Methyl-6a-fluoroprednisolone;6a-Fluoro-11b,17a,21-trihydroxy-16a-methyl-1,4-pregnadiene-3,20-dione;6a-Fluoro-16a-methylprednisolone;Cortiden;Paramethasone; |
| EINECS: | 200-169-2 |
| Density: | 1.32 g/cm3 |
| Melting Point: | 228-241°C |
| Boiling Point: | 573.5 °C at 760 mmHg |
| Flash Point: | 300.6 °C |
| PSA: | 94.83000 |
| LogP: | 1.75160 |
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Specification
The Paramethasone with the CAS number 53-33-8 is also called Pregna-1,4-diene-3,20-dione,6-fluoro-11,17,21-trihydroxy-16-methyl-, (6a,11b,16a)-. The IUPAC name is (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one. Its EINECS registry number is 200-169-2. The molecular formula is C22H29FO5.
The properties of the chemical are: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.53; (4)ACD/LogD (pH 7.4): 1.53; (5)ACD/BCF (pH 5.5): 8.57; (6)ACD/BCF (pH 7.4): 8.57; (7)ACD/KOC (pH 5.5): 161.94; (8)ACD/KOC (pH 7.4): 161.94; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 100.18 cm3; (15)Molar Volume: 297 cm3; (16)Polarizability: 39.71×10-24cm3; (17)Surface Tension: 55.8 dyne/cm; (18)Enthalpy of Vaporization: 98.71 kJ/mol; (19)Vapour Pressure: 1.53×10-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1\C=C/[C@]4(/C(=C/1)[C@@H](F)C[C@@H]2[C@@H]4[C@@H](O)C[C@@]3([C@@](O)(C(=O)CO)[C@@H](C[C@@H]23)C)C)C
(2)InChI: InChI=1/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1
(3)InChIKey: MKPDWECBUAZOHP-AFYJWTTEBS