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Ezomycin A1

CAT: 0013-GTR19256191-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19256191-02Size:50 mg
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Description
Ezomycin A1 is an antifungal antibiotic effective primarily against plant pathogens such as Sclerotinia and Botrytis. It is used to prevent and control diseases like Sclerotinia rot, gray mold, and candidiasis in crops.
CAS Number
39422-19-0
Field of Research
Infectious Disease & Virology
Smiles
N (C (N) =O) [C@H]1[C@@]2 ([C@] ([C@@H] (O) [C@@H] (O2) N3C (=O) N=C (N) C=C3) (O[C@H] (C (O) =O) [C@@H]1O[C@@H]4O[C@H] (C (N[C@@H] (CCSC[C@@H] (C (O) =O) N) C (O) =O) =O) C[C@H] (N) [C@H]4O) [H]) [H]
Molecular Formula
C26H38N8O15S
Molecular Weight
734.69
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ezomycin A1
CAS Number39422-19-0
PubChem CID3084741
IUPAC Name6-[4-amino-6-[[3-(2-amino-2-carboxyethyl)sulfanyl-1-carboxypropyl]carbamoyl]-3-hydroxyoxan-2-yl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid
Molecular FormulaC26H38N8O15S
Molecular Weight734.7
XLogP-11
Topological Polar Surface Area410
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count18
Rotatable Bond Count14
Heavy Atom Count50
Formal Charge0
Complexity1400
SMILES
C1C(C(C(OC1C(=O)NC(CCSCC(C(=O)O)N)C(=O)O)OC2C(C3C(C(C(O3)N4C=CC(=NC4=O)N)O)OC2C(=O)O)NC(=O)N)O)N
InChI
InChI=1S/C26H38N8O15S/c27-7-5-10(19(37)31-9(22(40)41)2-4-50-6-8(28)21(38)39)46-24(13(7)35)49-16-12(33-25(30)44)15-17(47-18(16)23(42)43)14(36)20(48-15)34-3-1-11(29)32-26(34)45/h1,3,7-10,12-18,20,24,35-36H,2,4-6,27-28H2,(H,31,37)(H,38,39)(H,40,41)(H,42,43)(H2,29,32,45)(H3,30,33,44)
InChIKey
TWOARFPPJXSBDQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ezomycin A1
CAS: 39422-19-0
CID: 3084741
Formula: C26H38N8O15S
MW: 734.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight734.7
XLogP3-11
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count18
Rotatable Bond Count14
Exact Mass734.21773371
Monoisotopic Mass734.21773371
Topological Polar Surface Area410 Ų
Heavy Atom Count50
Formal Charge0
Complexity1400
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count13
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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