Iboxamycin

CAT: 0013-GTR19221458-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19221458-01Size:5 mg

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Description

Iboxamycin is a novel, orally bioavailable antibiotic featuring a fused bicyclic amino acid core. It demonstrates potent in vitro and in vivo efficacy against a broad spectrum of Gram-positive and Gram-negative bacterial pathogens in preclinical models.

CAS Number

2640000-92-4

Field of Research

Infectious Disease & Virology

Smiles

[H][C@]12CN[C@H] (C (=O) N[C@H] ([C@H] (C) Cl) [C@@]3 ([H]) O[C@H] (SC) [C@H] (O) [C@@H] (O) [C@H]3O) [C@]1 ([H]) OCC[C@@H] (CC (C) C) C2

Molecular Formula

C22H39ClN2O6S

Molecular Weight

495.07

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

methyl 7-chloro-6,7,8-trideoxy-6-{[(4S,5aS,8S,8aR)-4-(2-methylpropyl)octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside

CAS Number	2640000-92-4
PubChem CID	156613433
IUPAC Name	(4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
Molecular Formula	C22H39ClN2O6S
Molecular Weight	495.1
XLogP	2
Topological Polar Surface Area	146
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	32
Formal Charge	0
Complexity	631

SMILES

C[C@@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)NC(=O)[C@@H]2[C@H]3[C@@H](C[C@@H](CCO3)CC(C)C)CN2)Cl

InChI

InChI=1S/C22H39ClN2O6S/c1-10(2)7-12-5-6-30-19-13(8-12)9-24-15(19)21(29)25-14(11(3)23)20-17(27)16(26)18(28)22(31-20)32-4/h10-20,22,24,26-28H,5-9H2,1-4H3,(H,25,29)/t11-,12-,13-,14+,15-,16-,17+,18+,19+,20+,22+/m0/s1

InChIKey

JPCLUJPDWMBCAA-SUTQZAMLSA-N

Chemical Structure

2D Structure

CAS: 2640000-92-4

CID: 156613433

Formula: C22H39ClN2O6S

MW: 495.1

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	495.1
XLogP3	2
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	494.2217358
Monoisotopic Mass	494.2217358
Topological Polar Surface Area	146 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	631
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T74161-01	Iboxamycin

Iboxamycin

Chemical Information

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