RIFAMEXIL

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 61TWQ7Q5NB

Structure

InChI Key QTLQVMGAXZJADU-BWTJDRERSA-N
Smiles CCN(CC)c1sc2c3NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c3O)c(c2n1)c5C4=O)/C
InChI
InChI=1S/C42H55N3O11S/c1-12-45(13-2)41-44-30-27-28-34(49)24(8)37-29(27)39(51)42(10,56-37)54-18-17-26(53-11)21(5)36(55-25(9)46)23(7)33(48)22(6)32(47)19(3)15-14-16-20(4)40(52)43-31(35(28)50)38(30)57-41/h14-19,21-23,26,32-33,36,47-50H,12-13H2,1-11H3,(H,43,52)/t19-,21+,22+,23+,26-,32-,33+,36+,42-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H55N3O11S1
Molecular Weight 809.36
AlogP 7.15
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 200.7
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 113102-19-5
NORMAN SUSDAT
FDA SRS 61TWQ7Q5NB
CONTENTS