CARD-20(22)-ENOLIDE, 3-[(O-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]-14-HYDROXY-, MONOACETATE, (3ß,5ß)-

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

Structure

InChI Key YTOYNGLDTBVTJA-MLRICCPWSA-N
Smiles C[C@H]1O[C@@H](C[C@H](O)[C@@H]1O)O[C@H]2C[C@H](O[C@H](C)[C@H]2O[C@@H]3C[C@H](O)[C@H](OC(C)=O)[C@@H](C)O3)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CCC67O)C8=CC(=O)OC8)C4
InChI
InChI=1S/C43H66O14/c1-21-38(48)31(45)17-35(51-21)56-33-19-37(53-23(3)40(33)57-36-18-32(46)39(22(2)52-36)54-24(4)44)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35-,36-,37-,38-,39-,40-,41+,42-,43?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H66O14
Molecular Weight 806.45
AlogP 3.82
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 188.9
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 25395-32-8
NORMAN SUSDAT
CONTENTS