N-[6-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-17-methyl-2,5,8,11,15-pentaoxo-1-oxa-4,7,10,14-tetrazacycloheptadec-16-yl]-2-[[(10E,12E)-17-hydroxy-9-oxooctadeca-10,12-dienoyl]amino]pentanediamide

Base Information

• Chemical Name: N-[6-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-17-methyl-2,5,8,11,15-pentaoxo-1-oxa-4,7,10,14-tetrazacycloheptadec-16-yl]-2-[[(10E,12E)-17-hydroxy-9-oxooctadeca-10,12-dienoyl]amino]pentanediamide
• CAS No.: 156223-07-3
• Molecular Formula: C46H66 N8 O12
• Molecular Weight: 923.06
• Mol file: 156223-07-3.mol

Synonyms:aselacin B

Chemical Property of N-[6-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-17-methyl-2,5,8,11,15-pentaoxo-1-oxa-4,7,10,14-tetrazacycloheptadec-16-yl]-2-[[(10E,12E)-17-hydroxy-9-oxooctadeca-10,12-dienoyl]amino]pentanediamide

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1392.9°C at 760 mmHg
• PKA: 12.63±0.70(Predicted)
• Flash Point: 796.2°C
• PSA: 339.24000
• Density: 1.3g/cm³
• LogP: 4.37240
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 23
• Exact Mass: 922.48001957
• Heavy Atom Count: 66
• Complexity: 1710

Purity/Quality:

95%+ ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(=O)NCCC(=O)NC(C(=O)NC(C(=O)NCC(=O)O1)CO)CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)CCCCCCCC(=O)C=CC=CCCCC(C)O
• Isomeric SMILES: CC1C(C(=O)NCCC(=O)NC(C(=O)NC(C(=O)NCC(=O)O1)CO)CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)CCCCCCCC(=O)/C=C/C=C/CCCC(C)O