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Fusicoccin 2mg

CAT: 0628-A13873-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0628-A13873-2Size:2 mg
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CAS Number
20108-30-9

Chemical Information

Fusicoccin

Fusicoccin is an acetate ester. It has a role as a toxin.

CAS Number20108-30-9
PubChem CID447573
IUPAC Name[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
Molecular FormulaC36H56O12
Molecular Weight680.8
XLogP1
Topological Polar Surface Area170
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count48
Formal Charge0
Complexity1240
SMILES
C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)OC(=O)C)O)[C@H](C)COC(=O)C)O)C)COC
InChI
InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1
InChIKey
KXTYBXCEQOANSX-WYKQKOHHSA-N
Chemical Structure
2D Structure
2D structure of Fusicoccin
CAS: 20108-30-9
CID: 447573
Formula: C36H56O12
MW: 680.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight680.8
XLogP31
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass680.37717722
Monoisotopic Mass680.37717722
Topological Polar Surface Area170 Ų
Heavy Atom Count48
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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