4-[1-(3-CARBOXY-4-HYDROXY-1-NAPHTHYL)-3-OXO-1H,3H-NAPHTHO[1,8-CD]PYRAN-1-YL]-1-HYDROXY-6-(OCTADECYLOXY)-2-NAPHTHOIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10885704

Structure

InChI Key AANWBJLLAXURNB-UHFFFAOYSA-N
Smiles O=C(O)C=1C=C(C=2C=CC=CC2C1O)C3(OC(=O)C=4C=CC=C5C=CC=C3C54)C6=CC(C(=O)O)=C(O)C7=CC=C(OCCCCCCCCCCCCCCCCCC)C=C76
InChI
InChI=1/C52H56O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30-60-35-28-29-38-40(31-35)45(33-42(48(38)54)50(57)58)52(43-27-21-23-34-22-20-26-39(46(34)43)51(59)61-52)44-32-41(49(55)56)47(53)37-25-18-17-24-36(37)44/h17-18,20-29,31-33,53-54H,2-16,19,30H2,1H3,(H,55,56)(H,57,58)

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H56O9
Molecular Weight 824.39
AlogP 13.06
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 22.0
Polar Surface Area 150.59
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 38122-81-5
NORMAN SUSDAT
PubChem 170004
CONTENTS