chempirical

21-(Acetyloxy)pregna-1,4,9(11),16-tetraene-3,20-dione

C23H26O4CAS 37413-91-5366.46 g/mol

Open in Covalent MOL file
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AlkeneEsterKetone

Properties

Molecular formula
C23H26O4
Molar mass
366.46 g/mol
Exact mass
366.1831 Da
Melting point
172–174 °C
logP
3.88Crippen estimate
Polar surface area
60.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3
Stereocentres
S, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
37413-91-5
SMILES
CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C
InChIKey
UFEOMHFPJREVTP-PTRHGPIFSA-N
InChI
InChI=1S/C23H26O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h7-10,12,17-18H,4-6,11,13H2,1-3H3/t17-,18-,22-,23-/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • Pregna-1,4,9(11),16-tetraene-3,20-dione, 21-(acetyloxy)-
  • Pregna-1,4,9(11),16-tetraene-3,20-dione, 21-hydroxy-, acetate
  • 21-Acetoxypregna-1,4,9(11),16-tetraene-3,20-dione
  • 21-Hydroxy-1,4,9(11)-tetraene 21-acetate
  • 2-((10S,13S,14S)-10,13-Dimethyl-3-oxo-6,7,8,10,12,13,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate
  • 3,20-Dioxopregna-1,4,9(11),16-tetraen-21-yl acetate
  • 21-Hydroxypregna-1,4,9(11),16-tetraene-3,20-dione 21-acetate

Work with 21-(Acetyloxy)pregna-1,4,9(11),16-tetraene-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

Similar compounds

(16Alpha)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4,9(11)-triene-3,20-dione77017-20-059 % similar Prednisone acetate125-10-035 % similar Prednisolone acetate52-21-135 % similar Isoflupredone acetate338-98-734 % similar 16Alpha-hydroxyprednisonlone acetate86401-80-134 % similar 17β-Acetoxyandrosta-1,4-dien-3-one2363-59-934 % similar Dexamethasone acetate1177-87-334 % similar Triamcinolone diacetate67-78-734 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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