CID 12760595

Base Information

• Chemical Name: CID 12760595
• CAS No.: 79411-15-7
• Molecular Formula: C34H51N7O15
• Molecular Weight: 797.81
• European Community (EC) Number: 695-359-9
• DSSTox Substance ID: DTXSID40509209
• Mol file: 79411-15-7.mol

Synonyms:79411-15-7;AC-6111;18-Amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;Echinocandin B, 1-[(4R,5R)-4,5-dihydroxy-L-ornithine]-;CID 12760595;AM032999;AN-36548;PL011811;DTXSID40509209;AKOS015899653;9-Amino-23-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis(1-hydroxyethyl)-16-methylhexadecahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosine-5,8,14,19,22,25(9H,25aH)-hexone

Chemical Property of CID 12760595

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.689
• Boiling Point: 1330.8 °C at 760 mmHg
• PKA: 9.86±0.26(Predicted)
• Flash Point: 758.6 °C
• PSA: 379.07000
• Density: 1.6 g/cm³
• LogP: -5.62170
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: -4.6
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 5
• Exact Mass: 797.34431395
• Heavy Atom Count: 56
• Complexity: 1450

Purity/Quality:

99% ^*data from raw suppliers

Echinocandin B ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CN2C(C1O)C(=O)NC(C(CC(C(=O)NC(C(=O)N3CC(CC3C(=O)NC(C(=O)NC(C2=O)C(C)O)C(C(C4=CC=C(C=C4)O)O)O)O)C(C)O)N)O)O
• Uses: Echinocandin B is a lipopeptide antifungal agent produced by several species of Aspergillus.