9-[(2S,3S,4R,5S)-3,4-dihydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxan-2-yl]-4a,8,12b-trihydroxy-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

Base Information

• Chemical Name: 9-[(2S,3S,4R,5S)-3,4-dihydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxan-2-yl]-4a,8,12b-trihydroxy-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• CAS No.: 113395-84-9
• Molecular Formula: C49H62 O18
• Molecular Weight: 939.01
• Wikidata: Q105122361
• Mol file: 113395-84-9.mol

Synonyms:grincamycin

Chemical Property of 9-[(2S,3S,4R,5S)-3,4-dihydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxan-2-yl]-4a,8,12b-trihydroxy-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

Chemical Property:

• Boiling Point: °Cat760mmHg
• PKA: 6.00±0.70(Predicted)
• Flash Point: °C
• PSA: 260.34000
• Density: 1.45g/cm³
• LogP: 3.08690
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 8
• Exact Mass: 938.39361512
• Heavy Atom Count: 67
• Complexity: 2040

Purity/Quality:

98.5% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(CCC(O1)C2C(OC(C(C2O)O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6(C5(C(=O)CC(C6)(C)OC7CCC(C(O7)C)OC8CCC(=O)C(O8)C)O)O)O)C)OC9CCC(=O)C(O9)C
• Isomeric SMILES: CC1[C@H]([C@H]([C@@H]([C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=CC5(C4(C(=O)CC(C5)(C)OC6CCC(C(O6)C)OC7CCC(=O)C(O7)C)O)O)O)O)O)C8CCC(C(O8)C)OC9CCC(=O)C(O9)C