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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50885703

Structure

InChI Key GQAKXAZXUYZQAI-UHFFFAOYSA-N
Smiles O=C(O)C=1C=C(C2=CC(OCCCCCCCCCCCCCCCCCC)=CC=C2C1O)C3(OC(=O)C=4C=CC=C5C=CC=C3C54)C6=CC(C(=O)OC)=C(O)C=7C=CC=CC76
InChI
InChI=1/C53H58O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-61-36-29-30-39-41(32-36)46(33-42(48(39)54)50(56)57)53(44-28-22-24-35-23-21-27-40(47(35)44)52(59)62-53)45-34-43(51(58)60-2)49(55)38-26-19-18-25-37(38)45/h18-19,21-30,32-34,54-55H,3-17,20,31H2,1-2H3,(H,56,57)

Physicochemical Descriptors

Property Name Value
Molecular Formula C53H58O9
Molecular Weight 838.41
AlogP 13.14
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 22.0
Polar Surface Area 139.59
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 38122-80-4
NORMAN SUSDAT
PubChem 170003
CONTENTS