44-Amino-47-(4-aminobutyl)-37-(2-amino-2-oxoethyl)-50-(3-amino-3-oxopropyl)-4,16,22-tribenzyl-31-[carboxy(hydroxy)methyl]-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-25-propan-2-yl-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptacontane-65-carboxylic acid

Base Information

• Chemical Name: 44-Amino-47-(4-aminobutyl)-37-(2-amino-2-oxoethyl)-50-(3-amino-3-oxopropyl)-4,16,22-tribenzyl-31-[carboxy(hydroxy)methyl]-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-25-propan-2-yl-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptacontane-65-carboxylic acid
• CAS No.: 1391-36-2
• Molecular Formula: C89H125 N23 O25 S3
• Molecular Weight: 2013.55
• NCI Thesaurus Code: C174642
• Mol file: 1391-36-2.mol

Synonyms:duramycin

Chemical Property of 44-Amino-47-(4-aminobutyl)-37-(2-amino-2-oxoethyl)-50-(3-amino-3-oxopropyl)-4,16,22-tribenzyl-31-[carboxy(hydroxy)methyl]-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-25-propan-2-yl-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptacontane-65-carboxylic acid

Chemical Property:

• Melting Point: 271-273 ºC
• Refractive Index: 1.6680 (estimate)
• PKA: 3.15±0.11(Predicted)
• PSA: 835.99000
• Density: 1.0238 (rough estimate)
• LogP: -0.94690
• Storage Temp.: 2-8°C
• Solubility.: 0.1 M HCl: soluble10mg/mL
• XLogP3: -8.8
• Hydrogen Bond Donor Count: 25
• Hydrogen Bond Acceptor Count: 31
• Rotatable Bond Count: 19
• Exact Mass: 2011.8379101
• Heavy Atom Count: 140
• Complexity: 4390

Purity/Quality:

99%, ^*data from raw suppliers

Duramycin(~90%) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1C2C(=O)NC(C(=O)NC(C(=O)NC3CSCC4C(=O)NC(CS1)C(=O)NC(CNCCCCC(NC(=O)C(C(SCC(C(=O)NC(C(=O)NC(C(=O)N4)CCC(=O)N)CCCCN)N)C)NC(=O)C(NC(=O)CNC(=O)C(NC3=O)C(C(=O)O)O)CC(=O)N)C(=O)O)C(=O)NC(C(=O)NCC(=O)N5CCCC5C(=O)NC(C(=O)N2)CC6=CC=CC=C6)CC7=CC=CC=C7)C(C)C)CC8=CC=CC=C8
• Uses: Duramycin is a chloride secretion enhancer in airway epithelium.