RESCIMETOL

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 25YF317R6S

Structure

InChI Key MMUMZMIKZXSFSD-FZIHHXRQSA-N
Smiles CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3CC2[C@@H]1C(=O)OC)OC(=O)C=Cc6ccc(O)c(OC)c6
InChI
InChI=1S/C33H38N2O8/c1-39-20-7-8-21-22-11-12-35-17-19-14-28(43-29(37)10-6-18-5-9-26(36)27(13-18)40-2)32(41-3)30(33(38)42-4)23(19)16-25(35)31(22)34-24(21)15-20/h5-10,13,15,19,23,25,28,30,32,34,36H,11-12,14,16-17H2,1-4H3/b10-6+/t19-,23?,25-,28-,30+,32+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H38N2O8
Molecular Weight 590.26
AlogP 4.26
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 119.55
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 73573-42-9
NORMAN SUSDAT
FDA SRS 25YF317R6S
CONTENTS