Ibogamine-18-carboxylic acid, 12-((3alpha)-17-methoxy-17-oxovobasan-3-yl)-, methyl ester

Base Information

• Chemical Name: Ibogamine-18-carboxylic acid, 12-((3alpha)-17-methoxy-17-oxovobasan-3-yl)-, methyl ester
• CAS No.: 80981-94-8
• Molecular Formula: C42H50N4O4
• Molecular Weight: 674.89
• Mol file: 80981-94-8.mol

Synonyms:Ibogamine-18-carboxylic acid, 12-((3alpha)-17-methoxy-17-oxovobasan-3-yl)-, methyl ester;80981-94-8

Chemical Property of Ibogamine-18-carboxylic acid, 12-((3alpha)-17-methoxy-17-oxovobasan-3-yl)-, methyl ester

Chemical Property:

• PSA: 90.66000
• Density: 1.3g/cm³
• LogP: 6.35610
• XLogP3: 6.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 674.38320609
• Heavy Atom Count: 50
• Complexity: 1350

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)C6CC7C(C(CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC)C(=O)OC
• Isomeric SMILES: CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)C6CC\7C(C(CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)C(=O)OC