Keyword(s): Human Metabolites
Molecule Category Free-form
UNII IV7H45AM5B
EPA CompTox DTXSID40880065

Structure

InChI Key KOZFSFOOLUUIGY-SOLYNIJKSA-N
Smiles C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O
InChI
InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H21N3O5
Molecular Weight 467.15
AlogP 4.23
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 98.21
Molecular species None
Aromatic Rings 5.0
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 99533-80-9
NORMAN SUSDAT
FDA SRS IV7H45AM5B
PubChem 3035817
ChemSpider 2299962.0