chempirical

Methylprednisolone aceponate

C27H36O7CAS 86401-95-8472.58 g/mol

Open in Covalent MOL file
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AlcoholAlkeneEsterKetone

Properties

Molecular formula
C27H36O7
Molar mass
472.58 g/mol
Exact mass
472.2461 Da
logP
3.34Crippen estimate
Polar surface area
107.0 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
5
Stereocentres
R, S, S, S, R, S, S, Sin SMILES atom order

Identifiers

CAS number
86401-95-8
SMILES
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey
DALKLAYLIPSCQL-YPYQNWSCSA-N
InChI
InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • Advantan
  • Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11-hydroxy-6-methyl-17-(1-oxopropoxy)-, (6α,11β)-
  • (6α,11β)-21-(Acetyloxy)-11-hydroxy-6-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione
  • ZK 91588
  • (6a,11b)-21-(Acetyloxy)-11-hydroxy-6-methyl-3,20-dioxopregna-1,4-dien-17-yl propionate
  • Comfoderm K

Work with Methylprednisolone aceponate

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

Methylprednisolone acetate53-36-176 % similar Methylprednisolone succinate2921-57-563 % similar Methylprednisolone sodium succinate2375-03-361 % similar Methylprednisolone83-43-260 % similar Prednicarbate73771-04-760 % similar (6α,11β)-11,17-Dihydroxy-6-methylpregna-1,4-diene-3,20-dione6870-94-660 % similar Prednisolone acetate52-21-156 % similar Epitopic23674-86-451 % similar

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

Elsewhere

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