(3R,4aS,6R,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,4a,6,8-tetrahydroxy-12b-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione

Base Information

• Chemical Name: (3R,4aS,6R,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,4a,6,8-tetrahydroxy-12b-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione
• CAS No.: 104562-12-1
• Molecular Formula: C43H58 O18
• Molecular Weight: 862.91
• Mol file: 104562-12-1.mol

Synonyms:urdamycin F

Chemical Property of (3R,4aS,6R,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,4a,6,8-tetrahydroxy-12b-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1033.7°Cat760mmHg
• Flash Point: 307.4°C
• Density: 1.51g/cm³
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 7
• Exact Mass: 862.36231500
• Heavy Atom Count: 61
• Complexity: 1720

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1C(CCC(O1)OC23C(=O)CC(CC2(CC(C4=C3C(=O)C5=C(C4=O)C(=C(C=C5)C6CC(C(C(O6)C)O)OC7CCC(C(O7)C)OC8CC(C(C(O8)C)O)O)O)O)O)(C)O)O
• Isomeric SMILES: C[C@@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@](C[C@]2(C[C@H](C4=C3C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)O)O)(C)O)O