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KU13

CAT: 0931-T206607-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T206607-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3066104-44-4
Target
Antibiotic, Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
KU13 is an inhibitor of non-tuberculous mycobacteria (NTM), demonstrating minimum inhibitory concentrations (MIC) of 0.032-8 μg/mL against Mycobacterium and 2 μg/mL against E. coli. It is applicable in research focused on anti-infective treatments.
Smiles
C(O[C@@H]1[C@@H](CO)O[C@H](O[C@H]2[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@](OC)(C)[C@@H](O)[C@H](C)O3)[C@H](C)[C@@H](O[C@H]4[C@H](O)[C@@H](N(C)C)C[C@@H](C)O4)[C@](C)(O)C[C@@H](C)CN(C)[C@@H]2C)[C@H](O)[C@H]1O)C5=CC=C(N6C=C(N=N6)C=7C=CN=CC7)C=C5
Molecular Formula
C58H92N6O17
Molecular Weight
1145.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[4-(4-pyridin-4-yltriazol-1-yl)phenyl]methoxy]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CAS Number3066104-44-4
PubChem CID172876351
IUPAC Name(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[4-(4-pyridin-4-yltriazol-1-yl)phenyl]methoxy]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
Molecular FormulaC58H92N6O17
Molecular Weight1145.4
XLogP3.9
Topological Polar Surface Area292
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count22
Rotatable Bond Count15
Heavy Atom Count81
Formal Charge0
Complexity1950
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OCC5=CC=C(C=C5)N6C=C(N=N6)C7=CC=NC=C7)O)O)(C)O
InChI
InChI=1S/C58H92N6O17/c1-15-43-58(10,72)52(81-55-47(68)46(67)49(42(29-65)77-55)74-30-37-16-18-39(19-17-37)64-28-40(60-61-64)38-20-22-59-23-21-38)35(6)63(13)27-31(2)25-56(8,71)51(80-54-45(66)41(62(11)12)24-32(3)75-54)33(4)48(34(5)53(70)78-43)79-44-26-57(9,73-14)50(69)36(7)76-44/h16-23,28,31-36,41-52,54-55,65-69,71-72H,15,24-27,29-30H2,1-14H3/t31-,32-,33+,34-,35-,36+,41+,42-,43-,44+,45-,46-,47-,48+,49-,50+,51-,52-,54+,55-,56-,57-,58-/m1/s1
InChIKey
NUWDGIXRDBXIRJ-VBLMKXDASA-N
Chemical Structure
2D Structure
2D structure of (2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[4-(4-pyridin-4-yltriazol-1-yl)phenyl]methoxy]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CAS: 3066104-44-4
CID: 172876351
Formula: C58H92N6O17
MW: 1145.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1145.4
XLogP33.9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count22
Rotatable Bond Count15
Exact Mass1144.65189549
Monoisotopic Mass1144.65189549
Topological Polar Surface Area292 Ų
Heavy Atom Count81
Formal Charge0
Complexity1950
Isotope Atom Count0
Defined Atom Stereocenter Count23
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
GTR19258456-01KU13

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