prednicarbate   Click here for help

GtoPdb Ligand ID: 7605

Synonyms: Dermatop® | Hoe 777 | Hoe-777 | S-770777
Approved drug Immunopharmacology Ligand
prednicarbate is an approved drug (FDA (1991))
Compound class: Synthetic organic
Comment: Prednicarbate is a nonhalogenated derivative of prednisolone.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 116.2
Molecular weight 488.24
XLogP 2.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)OC1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)C(=O)COC(=O)CC
Isomeric SMILES CCOC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC
InChI InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1
InChI Key FNPXMHRZILFCKX-KAJVQRHHSA-N

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