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Nocathiacin II

CAT: 0931-TN11298-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN11298-01Size:10 mg
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CAS Number
256230-46-3
Target
Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
Nocathiacin II (Nocathiacine II) exhibits significant resistance against Gram-positive bacteria, including methicillin-resistant Staphylococcus aureus (MRSA), penicillin-resistant Streptococcus pneumoniae (PRSP), and multidrug-resistant Enterococcus faecium (MREF) .
Smiles
O=C1C2=C3C=4C(N2)=CC=CC4COC(=O)[C@@H](O[C@H]5C[C@](C)(O)[C@H](N(C)C)[C@H](C)O5)[C@@](OC3)([C@]6(C7=NC(C(=O)N[C@@](CO1)(C8=NC(=CS8)C=9C(C%10=NC(=CS%10)C(=O)N[C@@]([C@@H](C)O)(C(=O)N\C(=C(\OC)/C)\C%11=NC(C(=O)N6)=CS%11)[H])=CC(O)=C(N9)C%12=NC(C(NC(C(N)=O)=C)=O)=CS%12)[H])=CS7)[H])[H]
Molecular Formula
C61H60N14O17S5
Molecular Weight
1421.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

nocathiacin II

Nocathiacin II is an aminoglycoside.

CAS Number256230-46-3
PubChem CID139585911
IUPAC NameN'-[2-[(1S,18S,21E,28S,29S,30S)-30-[(2S,4S,5R,6S)-5-amino-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-hydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carbonyl]oxamide
Molecular FormulaC58H54N14O18S5
Molecular Weight1395.5
XLogP1.4
Topological Polar Surface Area616
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count30
Rotatable Bond Count6
Heavy Atom Count95
Formal Charge0
Complexity2990
SMILES
C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@H]2[C@@H]3[C@H]4C5=NC(=CS5)C(=O)N[C@@H](COC(=O)C6=C(CO3)C7=C(COC2=O)C=CC=C7N6)C8=NC(=CS8)C9=NC(=C(C=C9C1=NC(=CS1)C(=O)N[C@H](C(=O)N/C(=C(\C)/OC)/C1=NC(=CS1)C(=O)N4)[C@@H](C)O)O)C1=NC(=CS1)C(=O)NC(=O)C(=O)N)(C)O)N
InChI
InChI=1S/C58H54N14O18S5/c1-19(73)35-49(80)70-36(20(2)85-5)53-65-30(17-93-53)47(78)71-40-41-42(90-33-10-58(4,84)43(59)21(3)89-33)57(83)87-11-22-7-6-8-25-34(22)24(12-86-41)38(61-25)56(82)88-13-26(62-45(76)28-16-95-55(40)67-28)52-63-27(14-92-52)37-23(51-64-29(15-91-51)46(77)69-35)9-32(74)39(68-37)54-66-31(18-94-54)48(79)72-50(81)44(60)75/h6-9,14-19,21,26,33,35,40-43,61,73-74,84H,10-13,59H2,1-5H3,(H2,60,75)(H,62,76)(H,69,77)(H,70,80)(H,71,78)(H,72,79,81)/b36-20+/t19-,21+,26+,33+,35+,40+,41+,42+,43-,58+/m1/s1
InChIKey
JLVQHFRHPZEAPL-HVLKWGBISA-N
Chemical Structure
2D Structure
2D structure of nocathiacin II
CAS: 256230-46-3
CID: 139585911
Formula: C58H54N14O18S5
MW: 1395.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1395.5
XLogP31.4
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count30
Rotatable Bond Count6
Exact Mass1394.23440680
Monoisotopic Mass1394.23440680
Topological Polar Surface Area616 Ų
Heavy Atom Count95
Formal Charge0
Complexity2990
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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