113102-19-5
RIFAMEXIL
Name
RIFAMEXIL
Formula
C42 H55 N3 O11 S
MolWeight
809.972
1Identification
【Name】
RIFAMEXIL
【CAS】
【MDL】
MFCD00864862
【English Synonyms】
【Formula】
C42 H55 N3 O11 S
【MolWeight】
809.972
【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)/b15-14+,18-17+,20-16-
【InChIKey】
InChIKey=QTLQVMGAXZJADU-OAVIITCPSA-N
【SMILES】
CCN(CC)c1nc2c3c4c(c(c5c3C(=O)C(O5)(O/C=C/C(C(C(C(C(C(C(C(/C=C/C=C(\C(=O)Nc(c4O)c2s1)/C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:5
H bond acceptor:14
XLogP3:7.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
RIFAMEXIL.cml
Quick Release
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