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Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (11b,16a)- (3870-07-3)

Identification
Name:Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (11b,16a)-
Synonyms:Pregna-1,4-diene-3,20-dione,9-fluoro-11b,16a,17,21-tetrahydroxy-, cyclic 16,17-acetal withacetone, 21-acetate (7CI,8CI);Triamcinolone acetonide 21-acetate;
CAS:3870-07-3
EINECS: 223-388-5
Molecular Formula: C26H33FO7
Molecular Weight: 476.53
InChI: InChI=1/C26H33FO7/c1-14(28)32-13-20(31)26-21(33-22(2,3)34-26)11-18-17-7-6-15-10-16(29)8-9-23(15,4)25(17,27)19(30)12-24(18,26)5/h8-10,17-19,21,30H,6-7,11-13H2,1-5H3/t17?,18-,19-,21+,23?,24?,25-,26+/m0/s1
Molecular Structure: (C26H33FO7) Pregna-1,4-diene-3,20-dione,9-fluoro-11b,16a,17,21-tetrahydroxy-, cyclic 16,17-acetal withacetone, 2...
Properties
Density:1.31 g/cm3
Refractive index:1.57
Specification:

The Triamcinolone acetonide 21-acetate with its cas register number is 3870-07-3. It also can be called as 9-Fluoro-11b,21-dihydroxy-16a,17-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione 21-acetate and the Systematic name about this chemical is 2-(4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-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 acetate.

Physical properties about Triamcinolone acetonide 21-acetate are: (1)ACD/LogP: 2.70; (2)ACD/LogD (pH 5.5): 4; (3)ACD/LogD (pH 7.4): 4; (4)ACD/BCF (pH 5.5): 329; (5)ACD/BCF (pH 7.4): 329; (6)ACD/KOC (pH 5.5): 2204; (7)ACD/KOC (pH 7.4): 2204; (8)#H bond acceptors: 7; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 99.13Å2; (12)Index of Refraction: 1.57; (13)Molar Refractivity: 118.997 cm3; (14)Molar Volume: 362.568 cm3; (15)Polarizability: 47.174x10-24cm3; (16)Surface Tension: 51.571 dyne/cm; (17)Enthalpy of Vaporization: 100.962 kJ/mol.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)OCC(=O)C54OC(C)(C)OC5CC3C2CC\C1=C\C(=O)/C=C\C1(C)C2(F)C(O)CC34C
(2)InChI: InChI=1/C26H33FO7/c1-14(28)32-13-20(31)26-21(33-22(2,3)34-26)11-18-17-7-6-15-10-16(29)8-9-23(15,4)25(17,27)19(30)12-24(18,26)5/h8-10,17-19,21,30H,6-7,11-13H2,1-5H3
(3)InChIKey: VOBDXTSTTMAKHK-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C26H33FO7/c1-14(28)32-13-20(31)26-21(33-22(2,3)34-26)11-18-17-7-6-15-10-16(29)8-9-23(15,4)25(17,27)19(30)12-24(18,26)5/h8-10,17-19,21,30H,6-7,11-13H2,1-5H3
(5)Std. InChIKey: VOBDXTSTTMAKHK-UHFFFAOYSA-N

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