Integerrine

Base Information

• Chemical Name: Integerrine
• CAS No.: 18397-13-2
• Molecular Formula: C35H39N5O4
• Molecular Weight: 593.7153
• DSSTox Substance ID: DTXSID10415146
• Metabolomics Workbench ID: 70348
• Wikidata: Q27106935
• Mol file: 18397-13-2.mol

Synonyms:Integerrine;18397-13-2;C10007;AC1NQYOP;CHEBI:5936;DTXSID10415146;Q27106935;(2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10R)-6-(1H-indol-3-ylmethyl)-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-methyl-butanamide;(2S)-2-(dimethylamino)-N-[(3R,4S,7S,10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylbutanamide;(S)-2-Dimethylamino-N-[(3R,4S,7S)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[

Chemical Property of Integerrine

Chemical Property:

• Vapor Pressure: 1.14E-33mmHg at 25°C
• Melting Point: 258°C
• Boiling Point: 906.3°Cat760mmHg
• Flash Point: 501.9°C
• PSA: 126.03000
• Density: 1.26g/cm³
• LogP: 5.57910
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 593.30020474
• Heavy Atom Count: 44
• Complexity: 1000

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5)N(C)C
• Isomeric SMILES: CC(C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5)N(C)C
• Description: The roots of Ceanothus integerrirnus Hook et Am. also yield this alkaloid of the peptide class. It is obtained in the form of colourless needles when crystallized from CHCl3-light petroleum. The structure has been established on the basis of the mass spectrum.

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