EPIMEDIN C

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90149351

Structure

InChI Key ULZLIYVOYYQJRO-JIYCBSMMSA-N
Smiles COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O
InChI
InChI=1S/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1-5H3/t15-,16-,22+,24-,25-,26+,28+,29-,30+,31+,32+,36+,37-,38+,39-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H50O19
Molecular Weight 822.29
AlogP -1.08
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 11.0
Polar Surface Area 297.12
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 110642-44-9
NORMAN SUSDAT
PubChem 5748394
ChemSpider 4589609.0
CONTENTS