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Basic Information
CAS No.: 31002-79-6
Name: Triamcinolone benetonide
Molecular Structure:
Molecular Structure of 31002-79-6 (Triamcinolone benetonide)
Formula: C35H42FNO8
Molecular Weight: 623.719
Synonyms: Pregna-1,4-diene-3,20-dione,9-fluoro-11b,16a,17,21-tetrahydroxy-, cyclic 16,17-acetal withacetone, 21-ester with N-benzoyl-2-methyl-b-alanine (8CI);Tibicorten;Triamcinoloneacetonide 21-(benzoyl-b-aminoisobutyrate);Triamcinolone acetonide 21-(b-benzamidoisobutyrate);Triamcinolone acetonide benzoyl-b-aminoisobutyrate;b-Alanine, N-benzoyl-2-methyl-, 21-ester with9-fluoro-11b,16a,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic16,17-acetal with acetone;
EINECS: 250-427-3
Density: 1.32 g/cm3
Melting Point: 203-207°
Boiling Point: 782 °C at 760 mmHg
Flash Point: 426.7 °C
PSA: 128.23000
LogP: 4.42670
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Chemistry

Molecular Formula: C35H42FNO8
Molar mass: 623.72 g/mol
EINECS: 250-427-3
Density: 1.31 g/cm3
Flash Point: 426.7 °C
Index of Refraction: 1.596
Boiling Point: 782 °C at 760 mmHg
Vapour Pressure: 9.47E-26 mmHg at 25°C
Structure of Triamcinolone benetonide (CAS NO.31002-79-6):
            
XLogP3-AA: 4.6
H-Bond Donor: 2
H-Bond Acceptor: 9
Canonical SMILES: CC(CNC(=O)C1=CC=CC=C1)C(=O)OCC(=O)C23C(CC4C2(CC(C5(C4CCC6=CC(=O)C=CC65C)F)O)C)OC(O3)(C)C
Isomeric SMILES: CC(CNC(=O)C1=CC=CC=C1)C(=O)OCC(=O)[C@@]23[C@@H](C[C@@H]4[C@@]2(C[C@@H](
[C@]5([C@H]4CCC6=CC(=O)C=C[C@@]65C)F)O)C)OC(O3)(C)C
InChI: InChI=1S/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27
(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,
4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,
16-19H2,1-5H3,(H,37,41)/t20?,24-,25-,26-,28+,32-,33-,34-,35+/m0/s1 
InChIKey: GUYPYYARYIIWJZ-CYEPYHPTSA-N

Specification

 Triamcinolone benetonide ,its cas register number is 31002-79-6.It also can be called TBI ; Triamcinolone Acetonide b-Benzoylaminoisobutyrate ; 9a-Fluoro-16a-hydroxyprednisolone 16a,17a-Acetonide 21-(b-Benzoylamino)isobutyrate ; 9-Fluoro-11b,16a,17,21-tetrahydroxypregna-1,4-diene-3,20-dione Cyclic16,17-Acetal with Acetone 21-Ester with N-Benzoyl-2-methyl-b-alanine and (11b,16a)-21-[3-(Benzoylamino)-2-methyl-1-oxopropoxy]-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione .