2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-8-methylsulfanyl-5-oxooctanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(3-hydroxyphenyl)propanoic acid

Base Information

• Chemical Name: 2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-8-methylsulfanyl-5-oxooctanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(3-hydroxyphenyl)propanoic acid
• CAS No.: 114797-06-7
• Molecular Formula: C40H51 N9 O13 S
• Molecular Weight: 897.95
• Wikidata: Q105169737
• Mol file: 114797-06-7.mol

Synonyms:mureidomycin C

Chemical Property of 2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-8-methylsulfanyl-5-oxooctanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(3-hydroxyphenyl)propanoic acid

Chemical Property:

• Boiling Point: °Cat760mmHg
• PKA: 3.83±0.10(Predicted)
• Flash Point: °C
• PSA: 388.57000
• Density: 1.491g/cm³
• LogP: 1.74110
• XLogP3: -3.9
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 20
• Exact Mass: 897.33270389
• Heavy Atom Count: 63
• Complexity: 1750

Purity/Quality:

MUREIDOMYCIN C 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C(CC(=O)C(CCSC)N)C(C(=O)N(C=C1CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N)C(=O)C(CC4=CC(=CC=C4)O)NC(=O)CN
• Isomeric SMILES: CN(C(CC(=O)[C@H](CCSC)N)C(C(=O)N(/C=C/1\CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N)C(=O)[C@H](CC4=CC(=CC=C4)O)NC(=O)CN