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Rifaximin Impurity 1

CAT: 1299-RM-R090110-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R090110-01Size:10 mg
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CAS Number
1351775-04-6
Synonyms
(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E) -25- (Acetyloxy) -6,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26- heptamethyl-11-methylene-2,7- (epoxypentadeca[1,11,13]trienimino) benzofuro[4,5-e]pyrido[1,2-a]benzimidazole-1,5,15 (2H,11H) -trione
Molecular Formula
C43H49N3O11
Molecular Weight
783.88
Target Alternative Name
Rifaximin
Product Name Synonym
(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E) -25- (Acetyloxy) -6,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26- heptamethyl-11-methylene-2,7- (epoxypentadeca[1,11,13]trienimino) benzofuro[4,5-e]pyrido[1,2-a]benzimidazole-1,5,15 (2H,11H) -trione

Chemical Information

Rifaximin Impurity 1
CAS Number1351775-04-6
PubChem CID177831408
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-15,17,36-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-methylidene-2,6,23-trioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(36),3,5(35),9,19,21,24,26(34),28,31-decaen-13-yl] acetate
Molecular FormulaC86H98N6O22
Molecular Weight1567.7
Topological Polar Surface Area387
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count26
Rotatable Bond Count6
Heavy Atom Count114
Formal Charge0
Complexity2160
SMILES
C[C@@H]\1[C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@]2(OC3=C(C(=O)C4=C(C(=NC(=O)/C(=C/C=C1)/C)C5=C(C4=C3C2=O)NC6=CC(=C)C=CN56)O)C)C)OC)C)OC(=O)C)C)O)C)O.C[C@@H]\1[C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@]2(OC3=C(C(=O)C4=C(C(=NC(=O)/C(=C/C=C1)/C)C5=C(C4=C3C2=O)NC6=CC(=C)C=CN56)O)C)C)OC)C)OC(=O)C)C)O)C)O
InChI
InChI=1S/2C43H49N3O11/c2*1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h2*11-18,20,22-24,27,35-36,39,44,48-49,51H,1H2,2-10H3/b2*12-11+,17-15+,21-13+,45-33?/t2*20-,22+,23+,24+,27-,35-,36+,39+,43-/m00/s1
InChIKey
UWQRLTZNDCBFRO-JMLWCENLSA-N
Chemical Structure
2D Structure
2D structure of Rifaximin Impurity 1
CAS: 1351775-04-6
CID: 177831408
Formula: C86H98N6O22
MW: 1567.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1567.7
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count26
Rotatable Bond Count6
Exact Mass1566.67341878
Monoisotopic Mass1566.67341878
Topological Polar Surface Area387 Ų
Heavy Atom Count114
Formal Charge0
Complexity2160
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count6
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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