chempirical

16α-Hydroxyprednisolone

C21H28O6CAS 13951-70-7376.45 g/mol

Open in Covalent MOL file
OOHHOHOOHO
AlcoholAlkeneKetone

Properties

Molecular formula
C21H28O6
Molar mass
376.45 g/mol
Exact mass
376.1886 Da
Melting point
229–231 °C
logP
0.53Crippen estimate
Polar surface area
115.1 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
2
Stereocentres
R, S, S, S, S, S, R, Sin SMILES atom order

Identifiers

CAS number
13951-70-7
SMILES
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CO
InChIKey
SEKYBDYVXDAYPY-ILNISADRSA-N
InChI
InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3/t13-,14-,15-,16+,18+,19-,20-,21-/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • Pregna-1,4-diene-3,20-dione, 11,16,17,21-tetrahydroxy-, (11β,16α)-
  • Pregna-1,4-diene-3,20-dione, 11β,16α,17,21-tetrahydroxy-
  • (11β,16α)-11,16,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione
  • 11β,16α,17,21-Tetrahydroxypregna-1,4-dien-3,20-dione
  • 16α-Hydroxylprednisolone
  • 16Alpha-Hydroxyprednisolone

Work with 16α-Hydroxyprednisolone

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

Prednisolone50-24-872 % similar Desonide638-94-868 % similar Budesonide51333-22-364 % similar (22R)-Budesonide51372-29-364 % similar Rimexolone49697-38-363 % similar Triamcinolone124-94-760 % similar Deprodone20423-99-859 % similar Methylprednisone1247-42-358 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook