6-(HEXOPYRANOSYLOXY)-3,12-DIHYDROXYDAMMAR-24-EN-20-YL HEXOPYRANOSIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70945111

Structure

InChI Key YURJSTAIMNSZAE-HHNZYBFYSA-N
Smiles CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C
InChI
InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H72O14
Molecular Weight 800.49
AlogP 1.12
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 10.0
Polar Surface Area 239.22
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 22427-39-0
NORMAN SUSDAT
PubChem 441923
CONTENTS