(2S)-N-{5-[3-({4-[(3-aminopropyl)amino]butyl}amino)propanamido]pentyl}-2-[2-(2,4-dihydroxyphenyl)acetamido]butanediamide

• ChemBase ID: 127934
• Molecular Formular: C27H47N7O6
• Molecular Mass: 565.70538
• Monoisotopic Mass: 565.35878226
• SMILES: O=C(NCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)CC(=O)N)CCNCCCCNCCCN
• Canonical SMILES: NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(cc1O)O)CC(=O)N
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{5-[3-({4-[(3-aminopropyl)amino]butyl}amino)propanamido]pentyl}-2-[2-(2,4-dihydroxyphenyl)acetamido]butanediamide
• IUPAC Traditional name: joro toxin
• Synonyms: Joro Spider toxin; Joro toxin

Database IDs

• CAS Number: 112163-33-4
• PubChem SID: 162222250
• PubChem CID: 119582
• CHEBI ID: 245409
• CHEMBL: 119582
• Chemspider ID: 106778
• KEGG ID: C13931
• Wikipedia Title: Joro_toxin

CALCULATED PROPERTIES

• Acid pKa: 8.342452
• H Acceptors: 9
• H Donor: 9
• LogD (pH = 5.5): -11.387074
• LogD (pH = 7.4): -8.340165
• Log P: -3.7049637
• Molar Refractivity: 152.5892 cm^3
• Polarizability: 59.6742 Å^3
• Polar Surface Area: 220.93 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White-grey powder
• Boiling Point: 979.883 °C
• Flash Point: 546.414 °C
• Density: 1.196 g/cm^3
• pKa: 9.53
• pKb: 10.573