Methyl 11-acetyloxy-12-ethyl-4-[(Z)-1-(16-ethyl-16-hydroxy-3,13-diazatetracyclo[11.2.2.02,10.04,9]heptadeca-2(10),4,6,8-tetraen-15-yl)-3-methoxy-3-oxoprop-1-en-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

Base Information

• Chemical Name: Methyl 11-acetyloxy-12-ethyl-4-[(Z)-1-(16-ethyl-16-hydroxy-3,13-diazatetracyclo[11.2.2.02,10.04,9]heptadeca-2(10),4,6,8-tetraen-15-yl)-3-methoxy-3-oxoprop-1-en-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• CAS No.: 58005-25-7
• Molecular Formula: C46H56 N4 O9
• Molecular Weight: 808.96
• NSC Number: 304424
• Mol file: 58005-25-7.mol

Synonyms:roseadine

Chemical Property of Methyl 11-acetyloxy-12-ethyl-4-[(Z)-1-(16-ethyl-16-hydroxy-3,13-diazatetracyclo[11.2.2.02,10.04,9]heptadeca-2(10),4,6,8-tetraen-15-yl)-3-methoxy-3-oxoprop-1-en-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

Chemical Property:

• Boiling Point: °Cat760mmHg
• PKA: 11.36±0.60(Predicted)
• Flash Point: °C
• PSA: 154.10000
• Density: 1.38g/cm³
• LogP: 4.03260
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 11
• Exact Mass: 808.40472938
• Heavy Atom Count: 59
• Complexity: 1740

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1(CN2CCC3=C(C1C(C2)C=C(C4=CC5=C(C=C4OC)N(C6C57CCN8C7C(C=CC8)(C(C6(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)NC9=CC=CC=C39)O
• Isomeric SMILES: CCC1(CN2CCC3=C(C1C(C2)/C=C(/C4=CC5=C(C=C4OC)N(C6C57CCN8C7C(C=CC8)(C(C6(C(=O)OC)O)OC(=O)C)CC)C)\C(=O)OC)NC9=CC=CC=C39)O