(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid

Base Information

• Chemical Name: (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid
• CAS No.: 139272-69-8
• Molecular Formula: C39H41 N O20
• Molecular Weight: 843.73754
• UNII: 3BAE3PZN9P
• ChEMBL ID: CHEMBL4757176
• Mol file: 139272-69-8.mol

Synonyms:3'-hydroxybenanomicin A;BMS 181184;BMS-181184

Chemical Property of (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid

Chemical Property:

• Boiling Point: 1185.1°Cat760mmHg
• Flash Point: 670.5°C
• PSA: 352.48000
• Density: 1.79g/cm³
• LogP: -1.29160
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 9
• Exact Mass: 843.22219270
• Heavy Atom Count: 60
• Complexity: 1600

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(CO)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)O
• Isomeric SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](CO)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O