Rifasutenizol

CAT: 0013-GTR19221322-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19221322-01Size:5 mg

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Description

Rifasutenizol (TNP-2198) is an oral, dual-targeting antibacterial small molecule with potent activity against microaerophilic and anaerobic bacteria. Its efficacy has been demonstrated in both in vitro assays and in vivo infection models, supporting research into treatments for complex bacterial diseases.

CAS Number

1001314-13-1

Field of Research

Infectious Disease & Virology

Smiles

C[C@H]1/C=C/C=C (C) \C (NC2=C (O) C3=C (C4=NC5 (N=C24) CCN (CCN6C (C) =NC=C6[N+] ([O-]) =O) CC5) C7=C (O[C@@] (O/C=C/[C@H] (OC) [C@@H] (C) [C@@H] (OC (C) =O) [C@H] (C) [C@H] (O) [C@H] (C) [C@H]1O) (C) C7=O) C (C) =C3O) =O

Molecular Formula

C48H61N7O13

Molecular Weight

944.04

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

2G83Rzk9U6

CAS Number	1001314-13-1
PubChem CID	136014272
IUPAC Name	[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate
Molecular Formula	C48H61N7O13
Molecular Weight	944.0
XLogP	4.6
Topological Polar Surface Area	273
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	6
Heavy Atom Count	68
Formal Charge	0
Complexity	2150

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=NC6(CCN(CC6)CCN7C(=NC=C7[N+](=O)[O-])C)N=C25)O)/C

InChI

InChI=1S/C48H61N7O13/c1-23-12-11-13-24(2)46(62)50-38-37-36(51-48(52-37)15-17-53(18-16-48)19-20-54-29(7)49-22-32(54)55(63)64)33-34(42(38)60)41(59)28(6)44-35(33)45(61)47(9,68-44)66-21-14-31(65-10)25(3)43(67-30(8)56)27(5)40(58)26(4)39(23)57/h11-14,21-23,25-27,31,39-40,43,57-60H,15-20H2,1-10H3,(H,50,62)/b12-11+,21-14+,24-13-/t23-,25+,26+,27+,31-,39-,40+,43+,47-/m0/s1

InChIKey

OZUTUJQHZGJOKZ-AIGATTFSSA-N

Chemical Structure

2D Structure

CAS: 1001314-13-1

CID: 136014272

Formula: C48H61N7O13

MW: 944.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	944.0
XLogP3	4.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	6
Exact Mass	943.43273503
Monoisotopic Mass	943.43273503
Topological Polar Surface Area	273 Å²
Heavy Atom Count	68
Formal Charge	0
Complexity	2150
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-144300-01	Rifasutenizol

Rifasutenizol

Chemical Information

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