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3''-Deamino-3''-hydroxykanamycin B

CAT: 0013-GTR19274786-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274786-01Size:50 mg
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Description
3''-Deamino-3''-hydroxykanamycin B (NK-1012-1) is an antibiotic belonging to the kanamycin class. It is produced by S. tenebrarius and demonstrates effectiveness against E. coli ATCC 25922 and E. coli CCARM 1A020, with a minimum inhibitory concentration (MIC) of 128 μg/mL.
CAS Number
31077-70-0
Smiles
O ([C@H]1[C@H] (O) [C@@H] (O[C@H]2O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]2O) [C@H] (N) C[C@@H]1N) [C@H]3O[C@H] (CN) [C@@H] (O) [C@H] (O) [C@H]3N
Molecular Formula
C18H36N4O11
Molecular Weight
484.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3''-deamino-3''-hydroxykanamycin B

3''-deamino-3''-hydroxykanamycin B is a kanamycin that is kanamycin B in which the 3''-amino group has been replaced by a hydroxy group. It is functionally related to a kanamycin B. It is a conjugate base of a 3''-deamino-3''-hydroxykanamycin B(4+).

CAS Number31077-70-0
PubChem CID11784999
IUPAC Name(2S,3R,4S,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC18H36N4O11
Molecular Weight484.5
XLogP-6.9
Topological Polar Surface Area283
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity638
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N
InChI
InChI=1S/C18H36N4O11/c19-2-6-9(24)11(26)8(22)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)12(27)10(25)7(3-23)31-18/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1
InChIKey
MOWMHIINUAQFMU-DNBVWFFRSA-N
Chemical Structure
2D Structure
2D structure of 3''-deamino-3''-hydroxykanamycin B
CAS: 31077-70-0
CID: 11784999
Formula: C18H36N4O11
MW: 484.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.5
XLogP3-6.9
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Exact Mass484.23805798
Monoisotopic Mass484.23805798
Topological Polar Surface Area283 Ų
Heavy Atom Count33
Formal Charge0
Complexity638
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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