Arborcandin B

CAT: 0931-TN8998-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-TN8998-01Size:10 mg

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CAS Number

223465-78-9

Target

Antifungal, Antibiotic

Related Pathways

Microbiology/Virology

Bioactivity

Arborcandin B is an inhibitor of 1,3-β-glucan synthase and serves as an antifungal antibiotic. The IC50 values of Arborcandin B for Candida albicans (C. albicans) and Aspergillus fumigatus (A. fumigatus) are 0.30 μg/mL and 0.025 μg/mL, respectively. The minimum inhibitory concentration (MIC) for Candida species is 2-4 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(CCCCC)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

C58H103N13O18

Molecular Weight

1270.52

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Arborcandin B

Arborcandin B is a peptide.

CAS Number	223465-78-9
PubChem CID	9877024
IUPAC Name	3-[5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis(1-hydroxyethyl)-2-(8-hydroxytridecyl)-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 Formula	C58H103N13O18
Molecular Weight	1270.5
XLogP	0.3
Topological Polar Surface Area	521
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	32
Heavy Atom Count	89
Formal Charge	0
Complexity	2300

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(CCCCC)O)O

InChI

InChI=1S/C58H103N13O18/c1-6-8-10-11-12-14-19-23-37(75)25-26-39-52(83)63-32-47(80)62-28-27-46(79)65-38(24-20-16-13-15-18-22-36(74)21-17-9-7-2)53(84)68-42(31-45(60)78)55(86)69-41(30-44(59)77)54(85)64-33(3)51(82)67-40(29-43(76)50(61)81)56(87)70-49(35(5)73)58(89)71-48(34(4)72)57(88)66-39/h33-43,48-49,72-76H,6-32H2,1-5H3,(H2,59,77)(H2,60,78)(H2,61,81)(H,62,80)(H,63,83)(H,64,85)(H,65,79)(H,66,88)(H,67,82)(H,68,84)(H,69,86)(H,70,87)(H,71,89)

InChIKey

VZFZGDKKOUEQOZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 223465-78-9

CID: 9877024

Formula: C58H103N13O18

MW: 1270.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1270.5
XLogP3	0.3
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	32
Exact Mass	1269.75440349
Monoisotopic Mass	1269.75440349
Topological Polar Surface Area	521 Å²
Heavy Atom Count	89
Formal Charge	0
Complexity	2300
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	13
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Arborcandin B

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