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Rifaximin-d6

CAT: 0024-sc-219972CSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-219972CSize:100 mg
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CAS Number
1262992-43-7

Chemical Information

Rifaximin-d6
CAS Number1262992-43-7
PubChem CID46782887
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28,29,31-trideuterio-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-30-(trideuteriomethyl)-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 Weight791.9
XLogP6.9
Topological Polar Surface Area198
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count3
Heavy Atom Count57
Formal Charge0
Complexity1590
SMILES
[2H]C1=C(N2C3=C(C4=C5C(=C(C6=C4C(=O)[C@](O6)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)NC3=C5O)/C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O)N=C2C(=C1C([2H])([2H])[2H])[2H])[2H]
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/i1D3,14D,16D,18D
InChIKey
NZCRJKRKKOLAOJ-JDVCSXHWSA-N
Chemical Structure
2D Structure
2D structure of Rifaximin-d6
CAS: 1262992-43-7
CID: 46782887
Formula: C43H51N3O11
MW: 791.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight791.9
XLogP36.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count3
Exact Mass791.39001993
Monoisotopic Mass791.39001993
Topological Polar Surface Area198 Ų
Heavy Atom Count57
Formal Charge0
Complexity1590
Isotope Atom Count6
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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