chempirical

(16Alpha)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4,9(11)-triene-3,20-dione

C23H28O6CAS 77017-20-0400.47 g/mol

Open in Covalent MOL file
OOOHOOHO
AlcoholAlkeneEsterKetone

Properties

Molecular formula
C23H28O6
Molar mass
400.47 g/mol
Exact mass
400.1886 Da
Melting point
213–215 °C
logP
2.05Crippen estimate
Polar surface area
100.9 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
3
Stereocentres
S, R, 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
77017-20-0
SMILES
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C
InChIKey
LUROGHOZLOFASD-ZPDKUKPCSA-N
InChI
InChI=1S/C23H28O6/c1-13(24)29-12-20(27)23(28)19(26)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h6-8,10,16,18-19,26,28H,4-5,9,11-12H2,1-3H3/t16-,18+,19-,21+,22+,23+/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • (16α)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4,9(11)-triene-3,20-dione
  • Pregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-16,17-dihydroxy-, (16α)-
  • Pregna-1,4,9(11)-triene-3,20-dione, 16α,17,21-trihydroxy-, 21-acetate
  • (16a)-21-Acetyloxy-16,17-dihydroxy-pregna-1,4,9(11)-triene-3,20-dione

Work with (16Alpha)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4,9(11)-triene-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-hydroxyprednisonlone acetate86401-80-159 % similar 21-(Acetyloxy)pregna-1,4,9(11),16-tetraene-3,20-dione37413-91-559 % similar Dexamethasone acetate1177-87-354 % similar Triamcinolone diacetate67-78-754 % similar Betamethasone acetate987-24-654 % similar Isoflupredone acetate338-98-748 % similar (11β,16α)-21-(Acetyloxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione3870-07-346 % similar Prednisolone acetate52-21-145 % similar

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

Same formula

Prednisone acetate125-10-0 1,2-O-(1-Methylethylidene)-4-c-[(phenylmethoxy)methyl]-3-o-(phenylmethyl)--l-lyxofuranose153186-10-8 Schisandrin B61281-37-6 Gomisin N69176-52-9

Elsewhere

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