CARD-20(22)-ENOLIDE, 3-[(O-2,6-DIDEOXY-3-O-METHYL-ß-D-RIBO-HEXOPYRANOSYL-(1<U+2192>4)-O-2,6-DIDEOXY-ß-D-RIBO-HEXOPYRANOSYL-(1<U+2192>4)-2,6-DIDEOXY-ß-D-RIBO-HEXOPYRANOSYL)OXY]-12,14-DIHYDROXY-, (3ß,5ß,12ß)-

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

Structure

InChI Key IYJMSDVSVHDVGT-PEQKVOOWSA-N
Smiles CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChI
InChI=1/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H66O14
Molecular Weight 794.45
AlogP 2.87
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 192.06
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 31962-94-4
NORMAN SUSDAT
CONTENTS