Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70966043

Structure

InChI Key UWAXBYUBRNIUHJ-UHFFFAOYSA-N
Smiles O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(OC)C(O)C8)C(O)C7)C(OC)C6)CCC5(C)C4CC(O)C23C
InChI
InChI=1/C43H68O14/c1-21-38(50-7)30(44)17-35(52-21)56-39-22(2)53-36(18-31(39)45)57-40-23(3)54-37(19-32(40)49-6)55-26-10-12-41(4)25(15-26)8-9-28-29(41)16-33(46)42(5)27(11-13-43(28,42)48)24-14-34(47)51-20-24/h14,21-23,25-33,35-40,44-46,48H,8-13,15-20H2,1-7H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H68O14
Molecular Weight 808.46
AlogP 3.53
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 181.06
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 51740-66-0
NORMAN SUSDAT