4,21-Dehydrocorynantheine aldehyde

Base Information

• Chemical Name: 4,21-Dehydrocorynantheine aldehyde
• CAS No.: 85925-15-1
• Molecular Formula: C21H23 N2 O3
• Molecular Weight: 351.4184
• DSSTox Substance ID: DTXSID20474628
• Metabolomics Workbench ID: 70888
• Wikidata: Q27105501

Synonyms:4,21-Dehydrocorynantheine aldehyde;85925-15-1;C11679;methyl (Z)-2-[(2S,3R,12bS)-3-ethenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxyprop-2-enoate;CHEBI:1737;DTXSID20474628;Q27105501;methyl (Z)-2-[(2S,3R,12bS)-3-vinyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxy-prop-2-enoate

Chemical Property of 4,21-Dehydrocorynantheine aldehyde

Chemical Property:

• PSA: 65.33000
• LogP: 3.24420
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 351.17086760
• Heavy Atom Count: 26
• Complexity: 641

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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(=CO)C1CC2C3=C(CC[N+]2=CC1C=C)C4=CC=CC=C4N3
• Isomeric SMILES: COC(=O)/C(=C\O)/[C@H]1C[C@H]2C3=C(CC[N+]2=C[C@@H]1C=C)C4=CC=CC=C4N3

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