Calafatimine

Base Information

• Chemical Name: Calafatimine
• CAS No.: 77793-42-1
• Molecular Formula: C38H40N2O7
• Molecular Weight: 636.7334
• DSSTox Substance ID: DTXSID80331763
• Wikidata: Q27106015
• Mol file: 77793-42-1.mol

Synonyms:Calafatimine;77793-42-1;(14R)-9,20,21,25,34-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-tridecaene;C09369;CHEBI:3300;DTXSID80331763;Q27106015

Chemical Property of Calafatimine

Chemical Property:

• Boiling Point: 762°Cat760mmHg
• Flash Point: 414.6°C
• PSA: 80.21000
• Density: 1.27g/cm³
• LogP: 6.36070
• XLogP3: 5.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 636.28355162
• Heavy Atom Count: 47
• Complexity: 1050

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=C(C(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(O3)C=C76)OC)C=C5)OC)OC)OC
• Isomeric SMILES: CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C(C(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(O3)C=C76)OC)C=C5)OC)OC)OC

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