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Arborcandin A

CAT: 0931-TN9055-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN9055-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
223465-76-7
Target
Antifungal, Antibiotic
Related Pathways
Microbiology/Virology
Bioactivity
Arborcandin A is a 1,3-β-glucan synthase inhibitor, acting as an antifungal antibiotic. It exhibits IC50 values of 0.25 μg/mL against Candida albicans (C. albicans) and 0.05 μg/mL against Aspergillus fumigatus (A. fumigatus) . The MIC for the Candida species is 4-8 μg/mL.
Smiles
C(C(C(N)=O)O)C1C(=O)N[C@]([C@@H](C)O)(C(=O)N[C@@]([C@@H](C)O)(C(=O)NC(CCC(CCCCCCCCC)O)C(=O)NCC(=O)NCCC(=O)NC(CCCCCCCC(CCCC)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N1)[H])[H]
Molecular Formula
C57H101N13O18
Molecular Weight
1256.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Arborcandin A

Arborcandin A is a peptide.

CAS Number223465-76-7
PubChem CID9812400
IUPAC Name3-[5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-2-(8-hydroxydodecyl)-17,20-bis(1-hydroxyethyl)-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide
Molecular FormulaC57H101N13O18
Molecular Weight1256.5
XLogP-0.2
Topological Polar Surface Area521
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count18
Rotatable Bond Count31
Heavy Atom Count88
Formal Charge0
Complexity2280
SMILES
CCCCCCCCCC(CCC1C(=O)NCC(=O)NCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)C(C)O)CC(C(=O)N)O)C)CC(=O)N)CC(=O)N)CCCCCCCC(CCCC)O)O
InChI
InChI=1S/C57H101N13O18/c1-6-8-10-11-12-14-18-22-36(74)24-25-38-51(82)62-31-46(79)61-27-26-45(78)64-37(23-19-16-13-15-17-21-35(73)20-9-7-2)52(83)67-41(30-44(59)77)54(85)68-40(29-43(58)76)53(84)63-32(3)50(81)66-39(28-42(75)49(60)80)55(86)69-48(34(5)72)57(88)70-47(33(4)71)56(87)65-38/h32-42,47-48,71-75H,6-31H2,1-5H3,(H2,58,76)(H2,59,77)(H2,60,80)(H,61,79)(H,62,82)(H,63,84)(H,64,78)(H,65,87)(H,66,81)(H,67,83)(H,68,85)(H,69,86)(H,70,88)
InChIKey
YALGAPDBNREBKQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Arborcandin A
CAS: 223465-76-7
CID: 9812400
Formula: C57H101N13O18
MW: 1256.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1256.5
XLogP3-0.2
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count18
Rotatable Bond Count31
Exact Mass1255.73875342
Monoisotopic Mass1255.73875342
Topological Polar Surface Area521 Ų
Heavy Atom Count88
Formal Charge0
Complexity2280
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

Alternative Products

CatalogName
HY-N5160Arborcandin A
HY-N5163Arborcandin D
GTR19248514-01Arborcandin F
HY-N5162Arborcandin C
GTR19248545-01Arborcandin B
HY-N5164Arborcandin E

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