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Fusacandin B

CAT: 0013-GTR19255860-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255860-01Size:50 mg
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Description
Fusacandin B inhibits (1,3) -β-glucan synthase and possesses antifungal properties.
CAS Number
166407-34-7
Field of Research
Infectious Disease & Virology
Smiles
O ([C@H]1[C@H] (OC (/C=C/C=C/C[C@@H] (/C=C/C=C/CCCCC) O) =O) [C@@H] (O) [C@@H] (O[C@@H]1CO) C2=C (CO) C=C (O) C=C2O) [C@H]3[C@H] (O[C@@H]4O[C@H] (CO) [C@H] (O) [C@H] (O) [C@H]4O) [C@@H] (O) [C@@H] (O) [C@@H] (CO) O3
Molecular Formula
C41H60O20
Molecular Weight
872.903
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Fusacandin B

Fusacandin B is a sophorolipid.

CAS Number166407-34-7
PubChem CID10463348
IUPAC Name[(2S,3S,4R,5R,6R)-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate
Molecular FormulaC41H60O20
Molecular Weight872.9
XLogP-1
Topological Polar Surface Area335
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count20
Rotatable Bond Count21
Heavy Atom Count61
Formal Charge0
Complexity1410
SMILES
CCCCC/C=C/C=C/C(C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)C4=C(C=C(C=C4O)O)CO)O)O
InChI
InChI=1S/C41H60O20/c1-2-3-4-5-6-7-9-12-22(46)13-10-8-11-14-28(49)59-38-35(55)37(29-21(17-42)15-23(47)16-24(29)48)56-27(20-45)36(38)60-41-39(33(53)31(51)26(19-44)58-41)61-40-34(54)32(52)30(50)25(18-43)57-40/h6-12,14-16,22,25-27,30-48,50-55H,2-5,13,17-20H2,1H3/b7-6+,10-8+,12-9+,14-11+/t22?,25-,26-,27-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39-,40+,41+/m1/s1
InChIKey
DEPSCDXHCFJSQZ-QICRFORPSA-N
Chemical Structure
2D Structure
2D structure of Fusacandin B
CAS: 166407-34-7
CID: 10463348
Formula: C41H60O20
MW: 872.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight872.9
XLogP3-1
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count20
Rotatable Bond Count21
Exact Mass872.36779430
Monoisotopic Mass872.36779430
Topological Polar Surface Area335 Ų
Heavy Atom Count61
Formal Charge0
Complexity1410
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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