Barbinine
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Barbinine
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CAS No:
123497-99-4
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Formula:
C36H46N2O10
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Chemical Name:
Barbinine
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Synonyms:
Aconitan-14-one,20-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-4-[[[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoyl]oxy]methyl]-,(1α,6β,16β)-;Aconitan-14-one,20-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-4-[[[2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl]oxy]methyl]-,[1α,4(S),6β,16β]-;(1α,6β,16β)-20-Ethyl-7,8-dihydroxy-1,6,16-trimethoxy-4-[[[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoyl]oxy]methyl]aconitan-14-one;Barbinine;14-Dehydro-14-deacetylnudicauline
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CAS No:
Description
ChEBI: A diterpene alkaloid that is a phytotoxin produced by several Delphinium species.
Characteristics
152
1.2091 (rough estimate)
686.12°C (rough estimate)
1.5300 (estimate)
Subcutaneous-mouse LD50: 175 mg/kg
Flammable; burning produces toxic nitrogen oxide fumes
Safety Information
Ventilated, low temperature and dry; stored separately from food materials in warehouse
Computed Properties
Molecular Weight:666.8
XLogP3:0.3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:11
Rotatable Bond Count:9
Exact Mass:666.31524567
Monoisotopic Mass:666.31524567
Topological Polar Surface Area:152
Heavy Atom Count:48
Complexity:1410
Defined Atom Stereocenter Count:10
Undefined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes