PREDNISOLONE VALERATE ACETATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2JB27QJW3D
EPA CompTox DTXSID3023506

Structure

InChI Key DGYSDXLCLKPUBR-SLPNHVECSA-N
Smiles CCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)C
InChI
InChI=1S/C28H38O7/c1-5-6-7-24(33)35-28(23(32)16-34-17(2)29)13-11-21-20-9-8-18-14-19(30)10-12-26(18,3)25(20)22(31)15-27(21,28)4/h10,12,14,20-22,25,31H,5-9,11,13,15-16H2,1-4H3/t20-,21-,22-,25+,26-,27-,28-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H38O7
Molecular Weight 486.26
AlogP 3.87
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 106.97
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 72064-79-0
NORMAN SUSDAT
FDA SRS 2JB27QJW3D
PubChem 5284612
ChemSpider 119199.0
CONTENTS