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Rifaximin

CAT: 0024-sc-205841Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-205841Size:500 mg
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CAS Number
80621-81-4

Chemical Information

Rifaximin

Rifaximin is a semisynthetic member of the class of rifamycins and non-systemic gastrointestinal site-specific broad spectrum antibiotic. Used in the treatment of traveller's diarrhoea, hepatic encephalopathy and irritable bowel syndrome. It has a role as an antimicrobial agent, a gastrointestinal drug and an orphan drug. It is a lactam, a member of rifamycins, an acetate ester, a macrocycle, an organic heterohexacyclic compound, a cyclic ketal and a semisynthetic derivative.

CAS Number80621-81-4
PubChem CID6436173
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate
Molecular FormulaC43H51N3O11
Molecular Weight785.9
XLogP6.9
Topological Polar Surface Area198
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count3
Heavy Atom Count57
Formal Charge0
Complexity1590
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(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)C5=C2N6C=CC(=CC6=N5)C)O)/C
InChI
InChI=1S/C43H51N3O11/c1-19-14-16-46-28(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/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1
InChIKey
NZCRJKRKKOLAOJ-XRCRFVBUSA-N
Chemical Structure
2D Structure
2D structure of Rifaximin
CAS: 80621-81-4
CID: 6436173
Formula: C43H51N3O11
MW: 785.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight785.9
XLogP36.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count3
Exact Mass785.35235945
Monoisotopic Mass785.35235945
Topological Polar Surface Area198 Ų
Heavy Atom Count57
Formal Charge0
Complexity1590
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
020670Rifaximin

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