Integerressine

Base Information

• Chemical Name: Integerressine
• CAS No.: 17948-40-2
• Molecular Formula: C33H38N4O4
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID50415145
• Metabolomics Workbench ID: 70347
• Wikidata: Q27106933
• Mol file: 17948-40-2.mol

Synonyms:Integerressine;17948-40-2;C10006;AC1NQYOM;CHEBI:5934;DTXSID50415145;Q27106933;(2S)-2-Dimethylamino-N-[(3R,4S,7S)-5,8-dioxo-3-phenyl-7-phenylmethyl-2-oxa-6,9-diazabicyclo[10.2.2]h;(2S)-N-[(2Z,6S,9S,10R)-6-benzyl-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-2-(dimethylamino)-3-methyl-butanamide;(2S)-N-[(3R,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-methylbutanamide

Chemical Property of Integerressine

Chemical Property:

• Vapor Pressure: 1.18E-27mmHg at 25°C
• Boiling Point: 829.3°C at 760 mmHg
• Flash Point: 455.3°C
• PSA: 110.24000
• Density: 1.21g/cm³
• LogP: 5.09780
• XLogP3: 5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 554.28930571
• Heavy Atom Count: 41
• Complexity: 886

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=CC=CC=C3)C4=CC=CC=C4)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=CC=CC=C3)C4=CC=CC=C4)N(C)C
• Description: The second peptide alkaloid isolated from the roots of Ceanothus integerrimus Hook et Am., this base also crystallizes from CHCl3-light petroleum as colourless needles. Like the preceding alkaloid it is laevorotatory with [α]20D - 164° (c 0.2, CHCI 3). The ultraviolet spectrum is identical with that of integerrenine. The structure has likewise been elucidated from the mass spectrum.

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