16-Propionyldigitalinum verum

Base Information

• Chemical Name: 16-Propionyldigitalinum verum
• CAS No.: 74035-82-8
• Molecular Formula: C44H68O15

Synonyms:16-Propionyldigitalinum verum;Digitoxin, 16-propionate;74035-82-8;Card-20(22)-enolide, 3-[(O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-14-hydroxy-16-(1-oxopropoxy)-, (3.beta.,5.beta.)-

Chemical Property of 16-Propionyldigitalinum verum

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 10
• Exact Mass: 836.45582146
• Heavy Atom Count: 59
• Complexity: 1580

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Safty Information:

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Useful:

• Canonical SMILES: CCC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=CC(=O)OC5)C)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)O)OC8CC(C(C(O8)C)O)O)O
• Isomeric SMILES: CCC(=O)OC1CC2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O[C@@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@@H]7C[C@@H]([C@@H]([C@H](O7)C)O)O)O[C@@H]8C[C@@H]([C@@H]([C@H](O8)C)O)O)O

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