Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester

Base Information

• Chemical Name: Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester
• CAS No.: 81072-19-7
• Molecular Formula: C27H41NO5
• Molecular Weight: 459.6181
• DSSTox Substance ID: DTXSID001001750

Synonyms:Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester;3-beta,14-Dihydroxy-5-beta-card-20(22)-enolide 3-ester with D-2-aminobutyric acid;5-beta-Card-20(22)-enolide, 3-beta,14-dihydroxy-, 3-(2-aminobutyrate) (ester), D-;81072-19-7;C26H39NO5;DTXSID001001750;LS-52424;3-[(2-Aminobutanoyl)oxy]-14-hydroxycard-20(22)-enolide

Chemical Property of Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester

Chemical Property:

• Vapor Pressure: 1.2E-16mmHg at 25°C
• Boiling Point: 595.2°C at 760 mmHg
• Flash Point: 313.8°C
• Density: 1.2g/cm³
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 459.29847341
• Heavy Atom Count: 33
• Complexity: 855

Purity/Quality:

Safty Information:

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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)C)N
• Isomeric SMILES: CCC(C(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C)N

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