(11β,16α)-21-(Acetyloxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione

C₂₆H₃₃FO₇CAS 3870-07-3476.54 g/mol

Open in Covalent MOL file

Alcohol Ester Halogen Ketone

Properties

Molecular formula: C₂₆H₃₃FO₇
Molar mass: 476.54 g/mol
Exact mass: 476.2210 Da
Melting point: 266 °C
logP: 2.99Crippen estimate
Polar surface area: 99.1 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 3

Identifiers

CAS number

3870-07-3

SMILES

CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C

InChIKey

VOBDXTSTTMAKHK-VHDCPBDGSA-N

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/t17-,18-,19-,21+,23-,24-,25-,26+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (11β,16α)-
Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,16α,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone, 21-acetate
2H-Naphth[2′,1′:4,5]indeno[1,2-d][1,3]dioxole, pregna-1,4-diene-3,20-dione deriv.
Triamcinolone acetonide 21-acetate

Work with (11β,16α)-21-(Acetyloxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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