Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30966044

Structure

InChI Key TYDWQEDMABFJDJ-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(O)C6)CCC5(C)C4CC(OC(=O)C)C23C
InChI
InChI=1/C44H68O15/c1-21-39(51-7)31(46)17-37(53-21)58-41-23(3)55-38(19-33(41)48)59-40-22(2)54-36(18-32(40)47)57-27-10-12-42(5)26(15-27)8-9-29-30(42)16-34(56-24(4)45)43(6)28(11-13-44(29,43)50)25-14-35(49)52-20-25/h14,21-23,26-34,36-41,46-48,50H,8-13,15-20H2,1-7H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H68O15
Molecular Weight 836.46
AlogP 3.44
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 198.13
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 51740-69-3
NORMAN SUSDAT
PubChem 103530