Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester

Base Information

• Chemical Name: Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester
• CAS No.: 81072-21-1
• Molecular Formula: C31H45NO8
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID701001751
• Mol file: 81072-21-1.mol

Synonyms:Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester;81072-21-1;Adipamic acid, N-(carboxymethyl)-, N-3-ester with 3-beta,14-dihydroxy-5-beta-card-20(22)-enolide;Card-20(22)-enolide, 3-((((5-carboxy-1-oxopentyl)amino)acetyl)oxy)-14-hydroxy-, (3beta,5beta);C31H45NO8;C31-H45-N-O8;DTXSID701001751;3-{[N-(5-Carboxy-1-hydroxypentylidene)glycyl]oxy}-14-hydroxycard-20(22)-enolide

Chemical Property of Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester

Chemical Property:

• Vapor Pressure: 4.57E-27mmHg at 25°C
• Boiling Point: 765.7°C at 760 mmHg
• Flash Point: 416.9°C
• PSA: 142.72000
• Density: 1.27g/cm³
• LogP: 4.75670
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 559.31451739
• Heavy Atom Count: 40
• Complexity: 1070

Purity/Quality:

Safty Information:

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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)OC(=O)CNC(=O)CCCCC(=O)O
• Isomeric SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)CNC(=O)CCCCC(=O)O

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