RIFAMYCIN, SODIUM SALT

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key HJYYPODYNSCCOU-OSIZACAASA-N
Smiles [Na+].CO[C@H]1C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=C/C=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)cc(O)c4c3C2=O;CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=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]1C)/C)cc(O)c4c3C2=O;CO[C@H]1C=CO[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C=C2O
InChI
InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H47N1O12
Molecular Weight 697.31
AlogP 5.4
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 204.8
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 14897-39-3
NORMAN SUSDAT
CONTENTS