Prednisone acetate

C₂₃H₂₈O₆CAS 125-10-0400.47 g/mol

Open in Covalent MOL file

Alcohol Alkene Ester Ketone

Properties

Molecular formula: C₂₃H₂₈O₆
Molar mass: 400.47 g/mol
Exact mass: 400.1886 Da
Melting point: 226 °C (decomposes)
logP: 2.34Crippen estimate
Polar surface area: 97.7 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 3
Stereocentres: R, S, S, R, S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed16.7% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H335 May cause respiratory irritation16.7% of notifiers
H361 Suspected of damaging fertility or the unborn child83.3% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure50% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P318, P319, P330, P337+P317, P403+P233, P405, P501

Identifiers

CAS number

125-10-0

SMILES

CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C

InChIKey

MOVRKLZUVNCBIP-RFZYENFJSA-N

InChI

InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1

Weigh it out

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

Names and synonyms

14 names · show all

Pregna-1,4-diene-3,11,20-trione, 21-(acetyloxy)-17-hydroxy-
Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-, 21-acetate
21-(Acetyloxy)-17-hydroxypregna-1,4-diene-3,11,20-trione
21-Acetoxy-17α-hydroxypregna-1,4-diene-3,11,20-trione
δ1-Cortisone 21-acetate
Delcortin
Delta-corlin
Deltalone
Ferrosan
Nisone
Prednisone 21-acetate
Cortancyl
δ1-Dehydrocortisone acetate
NSC 10965

Work with Prednisone acetate

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

Prednisone53-03-276 % similar Prednisolone acetate52-21-171 % similar Biocort acetate50-04-468 % similar Isoflupredone acetate338-98-757 % similar Methylprednisolone acetate53-36-156 % similar (16β)-21-(3-Carboxy-1-oxopropoxy)-17-hydroxy-16-methylpregna-1,4-diene-3,11,20-trione27303-92-055 % similar Methylprednisone1247-42-355 % similar Prednisolone 21-hemisuccinate2920-86-755 % similar

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

Same formula

1,2-O-(1-Methylethylidene)-4-c-[(phenylmethoxy)methyl]-3-o-(phenylmethyl)--l-lyxofuranose153186-10-8 Schisandrin B61281-37-6 Gomisin N69176-52-9 (16Alpha)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4,9(11)-triene-3,20-dione77017-20-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook