(16β)-21-(3-Carboxy-1-oxopropoxy)-17-hydroxy-16-methylpregna-1,4-diene-3,11,20-trione

C26H32O8CAS 27303-92-0472.53 g/mol

Open in Covalent MOL file
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AlcoholAlkeneCarboxylic acidEsterKetone

Properties

Molecular formula
C26H32O8
Molar mass
472.53 g/mol
Exact mass
472.2097 Da
logP
2.43Crippen estimate
Polar surface area
135.0 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
6
Stereocentres
S, S, S, R, S, S, Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
27303-92-0
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CCC(=O)O
InChIKey
NSUOIXNBPZQTLB-JINKDHKVSA-N
InChI
InChI=1S/C26H32O8/c1-14-10-18-17-5-4-15-11-16(27)8-9-24(15,2)23(17)19(28)12-25(18,3)26(14,33)20(29)13-34-22(32)7-6-21(30)31/h8-9,11,14,17-18,23,33H,4-7,10,12-13H2,1-3H3,(H,30,31)/t14-,17-,18-,23+,24-,25-,26-/m0/s1

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Names and synonyms

3 names
  • Pregna-1,4-diene-3,11,20-trione, 21-(3-carboxy-1-oxopropoxy)-17-hydroxy-16-methyl-, (16β)-
  • Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16β-methyl-, 21-(hydrogen succinate)
  • 16β-Methyl-prednisone hemisuccinate

Work with (16β)-21-(3-Carboxy-1-oxopropoxy)-17-hydroxy-16-methylpregna-1,4-diene-3,11,20-trione

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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