CARD-20(22)-ENOLIDE, 3-[(O-3,4-DI-O-ACETYL-2,6-DIDEOXY-ß-D-RIBO-HEXOPYRANOSYL-(1?4)-O-2,6-DIDEOXY-ß-D-RIBO-HEXOPYRANOSYL-(1?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 UCCIYTMCUCXLKQ-CMNGGXECSA-N
Smiles C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)C(CCC6[C@@H]5CC(OC(C)=O)[C@]7(C)[C@H](CC[C@]67OC(C)=O)C8=CC(=O)OC8)C4
InChI
InChI=1S/C45H68O16/c1-21-40(52)32(48)17-38(54-21)59-42-23(3)56-39(19-34(42)50)60-41-22(2)55-37(18-33(41)49)58-28-10-12-43(6)27(15-28)8-9-30-31(43)16-35(57-24(4)46)44(7)29(26-14-36(51)53-20-26)11-13-45(30,44)61-25(5)47/h14,21-23,27-35,37-42,48-50,52H,8-13,15-20H2,1-7H3/t21-,22-,23-,27?,28+,29-,30?,31+,32+,33+,34+,35?,37+,38+,39+,40-,41-,42-,43+,44+,45+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H68O16
Molecular Weight 864.45
AlogP 3.36
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 215.2
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 26572-96-3
NORMAN SUSDAT
CONTENTS