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Joro spider toxin 3

CAT: 0127-OR1044067-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1044067-01Size:100 mg
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CAS Number
112163-33-4
Synonyms
(2S) -N-[5-[3-[4- (3-aminopropylamino) butylamino]propanoylamino]pentyl]-2-[[2- (2,4-dihydroxyphenyl) acetyl]amino]butanediamide
Purity
95% (SDS-PAGE)
Smiles
O=C(N)CC(NC(=O)Cc1ccc(O)cc1(O))C(=O)NCCCCCNC(=O)CCNCCCCNCCCN

Chemical Information

Joro Spider Toxin

JSTX-3 is a N-acyl-amino acid.

CAS Number112163-33-4
PubChem CID119582
IUPAC Name(2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
Molecular FormulaC27H47N7O6
Molecular Weight565.7
XLogP-1.8
Topological Polar Surface Area221
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count9
Rotatable Bond Count23
Heavy Atom Count40
Formal Charge0
Complexity742
SMILES
C1=CC(=C(C=C1O)O)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCNCCCN
InChI
InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/t22-/m0/s1
InChIKey
SJLRBGDPTALRDM-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of Joro Spider Toxin
CAS: 112163-33-4
CID: 119582
Formula: C27H47N7O6
MW: 565.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight565.7
XLogP3-1.8
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count9
Rotatable Bond Count23
Exact Mass565.35878224
Monoisotopic Mass565.35878224
Topological Polar Surface Area221 Ų
Heavy Atom Count40
Formal Charge0
Complexity742
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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