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Rifampicin EP Impurity B

CAT: 1596-AR-R01557-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R01557-01Size:10 Units
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CAS Number
125833-03-6
Synonyms
Rifampicin N-Oxide; 3-[[ (4-Methyl-4-oxido-1-piperazinyl) imino]methyl]rifamycin; 3-[[ (4-methyl-1-piperazinyl) imino]methyl]rifamycin N-4’-Oxide
Molecular Formula
C43H58N4O13
Molecular Weight
838.95
API Name
Rifampicin

Chemical Information

rifampicin N-oxide

structure given in first source

CAS Number125833-03-6
PubChem CID137231149
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Molecular FormulaC43H58N4O13
Molecular Weight838.9
XLogP4.4
Topological Polar Surface Area235
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count5
Heavy Atom Count60
Formal Charge0
Complexity1670
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CC[N+](CC5)(C)[O-])/C
InChI
InChI=1S/C43H58N4O13/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-46-15-17-47(9,56)18-16-46)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,60-40)58-19-14-29(57-10)23(3)39(59-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChIKey
HLBLHKPXLRRUNR-WLSIYKJHSA-N
Chemical Structure
2D Structure
2D structure of rifampicin N-oxide
CAS: 125833-03-6
CID: 137231149
Formula: C43H58N4O13
MW: 838.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight838.9
XLogP34.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count5
Exact Mass838.40003792
Monoisotopic Mass838.40003792
Topological Polar Surface Area235 Ų
Heavy Atom Count60
Formal Charge0
Complexity1670
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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