3-[(4-O-HEXOPYRANOSYLPENTOPYRANOSYL)OXY]-14-HYDROXY-19-OXOCARDA-4,20(22)-DIENOLIDE (HYRCANOSIDE)

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID90933853

Structure

InChI Key HFXNSSUZFCOFIY-JJRUEEJWSA-N
Smiles C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5=C[C@H](CC[C@]35C=O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O
InChI
InChI=1S/C34H48O14/c1-32-7-5-20-21(34(32,43)9-6-19(32)16-10-24(37)44-13-16)3-2-17-11-18(4-8-33(17,20)15-36)46-30-28(41)26(39)23(14-45-30)48-31-29(42)27(40)25(38)22(12-35)47-31/h10-11,15,18-23,25-31,35,38-43H,2-9,12-14H2,1H3/t18-,19?,20-,21+,22?,23?,25?,26?,27?,28?,29?,30?,31?,32+,33+,34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H48O14
Molecular Weight 680.3
AlogP -1.01
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 7.0
Polar Surface Area 221.9
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 15001-93-1
NORMAN SUSDAT
PubChem 318696
ChemSpider 282119.0
CONTENTS