11BETA,17,21-TRIHYDROXY-6ALPHA-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-ACETYLSALICYLATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50240752

Structure

InChI Key YOFQBOKKLYIOGE-NOQXCBQUSA-N
Smiles C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)C4=CC=CC=C4OC(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12
InChI
InChI=1S/C31H36O8/c1-17-13-21-22-10-12-31(37,26(35)16-38-28(36)20-7-5-6-8-25(20)39-18(2)32)30(22,4)15-24(34)27(21)29(3)11-9-19(33)14-23(17)29/h5-9,11,14,17,21-22,24,27,34,37H,10,12-13,15-16H2,1-4H3/t17?,21-,22-,24-,27+,29-,30-,31-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H36O8
Molecular Weight 536.24
AlogP 3.59
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 127.2
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 94135-36-1
NORMAN SUSDAT
PubChem 44152823
ChemSpider 34997521.0
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