Glycothiohexide α

CAT: 0931-TN10068-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-TN10068-01Size:10 mg

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CAS Number

158446-31-2

Target

Antibacterial, Antibiotic

Related Pathways

Microbiology/Virology

Bioactivity

Glycothiohexide α is a peptide antibiotic with potent activity against Gram-positive bacteria, including methicillin-resistant Staphylococcus aureus (MRSA) and vancomycin-resistant Enterococcus faecium (VREF), exhibiting a minimum inhibitory concentration (MIC) of 0.03-0.06 μg/mL.

Smiles

O=C1SCC2NC(=O)C=3N=C(SC3)C(NC(=O)C=4N=C(SC4)C(NC(=O)C(NC(=O)C=5N=C(SC5)C=6C=C(O)C(=NC6C=7N=C2SC7)C8=NC(=CS8)C(=O)N)C(O)C)=C(OC)C)C9OCC%10=C1NC%11=CC=CC(=C%11%10)COC(=O)C9OC%12OC(C)C(N(C)C)C(O)(C)C%12

Molecular Formula

C58H57N13O15S6

Molecular Weight

1368.54

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Glycothiohexide alpha

Glycothiohexide alpha is an aminoglycoside.

CAS Number	158446-31-2
PubChem CID	139588126
IUPAC Name	2-[(1S,18S,21E,29S,30R)-30-[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-hydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,54-dioxa-3,13,23,43,49-pentathia-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-carboxamide
Molecular Formula	C58H57N13O15S6
Molecular Weight	1368.6
XLogP	3.5
Topological Polar Surface Area	563
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	28
Rotatable Bond Count	7
Heavy Atom Count	92
Formal Charge	0
Complexity	2820

SMILES

C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@@H]3C4C5=NC(=CS5)C(=O)N[C@@H](CSC(=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)N)(C)O)N(C)C

InChI

InChI=1S/C58H57N13O15S6/c1-21(72)37-50(78)69-38(22(2)82-7)53-65-32(19-90-53)49(77)70-42-43-44(86-35-12-58(4,81)45(71(5)6)23(3)85-35)56(79)84-13-24-9-8-10-27-36(24)26(14-83-43)40(60-27)57(80)92-20-33(61-47(75)30-18-91-55(42)66-30)52-62-28(15-88-52)39-25(51-64-31(17-87-51)48(76)68-37)11-34(73)41(67-39)54-63-29(16-89-54)46(59)74/h8-11,15-19,21,23,33,35,37,42-45,60,72-73,81H,12-14,20H2,1-7H3,(H2,59,74)(H,61,75)(H,68,76)(H,69,78)(H,70,77)/b38-22+/t21-,23+,33+,35+,37+,42?,43+,44-,45-,58+/m1/s1

InChIKey

SQNIUXZFYJCFRU-XOKPMMODSA-N

Chemical Structure

2D Structure

CAS: 158446-31-2

CID: 139588126

Formula: C58H57N13O15S6

MW: 1368.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1368.6
XLogP3	3.5
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	28
Rotatable Bond Count	7
Exact Mass	1367.2421352
Monoisotopic Mass	1367.2421352
Topological Polar Surface Area	563 Å²
Heavy Atom Count	92
Formal Charge	0
Complexity	2820
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-N15019	Glycothiohexide α

Glycothiohexide α

Chemical Information

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