Digitoxigenin-3-beta-L-alanyl ester

Base Information

• Chemical Name: Digitoxigenin-3-beta-L-alanyl ester
• CAS No.: 42716-81-4
• Molecular Formula: C26H39NO5
• Molecular Weight: 445.5916
• DSSTox Substance ID: DTXSID30962642

Synonyms:Digitoxigenin-3-beta-L-alanyl ester;5-beta-Card-20(22)-enolide, 3-beta,14-dihydroxy-, 3-(2-aminopropionate) (ester), L-;3-beta,14-Dihydroxy-5-beta-card-20(22)-enolide 3-ester with L-alanine;42716-81-4;DTXSID30962642;LS-52427;3-(Alanyloxy)-14-hydroxycard-20(22)-enolide

Chemical Property of Digitoxigenin-3-beta-L-alanyl ester

Chemical Property:

• Vapor Pressure: 3.85E-16mmHg at 25°C
• Boiling Point: 585.4°Cat760mmHg
• Flash Point: 307.8°C
• Density: 1.21g/cm³
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 445.28282334
• Heavy Atom Count: 32
• Complexity: 840

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)C)N
• Isomeric SMILES: C[C@@H](C(=O)OC1CC[C@@]2([C@H]3CC[C@@]4([C@H](CCC4([C@@H]3CCC2C1)O)C5=CC(=O)OC5)C)C)N

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