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Echitamine

Echitamine structure

Echitamine 

structure
  • CAS No:

    6871-44-9

  • Formula:

    C22H29N2O4

  • Chemical Name:

    Echitamine

  • Synonyms:

    13H-3,8a-Methano-1H-azepino[1′,2′:1,2]pyrrolo[2,3-b]indolium,4-ethylidene-2,3,4,5,7,8-hexahydro-1-hydroxy-14-(hydroxymethyl)-14-(methoxycarbonyl)-6-methyl-,(1S,3S,4E,8aS,13aR,14R)-;Echitamine;2,4(1H)-Cyclo-3,4-secoakuammilanium,3,17-dihydroxy-16-(methoxycarbonyl)-4-methyl-,(3β,16R)-;Ditaine;(1S,3S,4E,8aS,13aR,14R)-4-Ethylidene-2,3,4,5,7,8-hexahydro-1-hydroxy-14-(hydroxymethyl)-14-(methoxycarbonyl)-6-methyl-13H-3,8a-methano-1H-azepino[1′,2′:1,2]pyrrolo[2,3-b]indolium;13H-3,8a-Methano-1H-azepino[1′,2′:1,2]pyrrolo[2,3-b]indolium,4-ethylidene-2,3,4,5,7,8-hexahydro-1-hydroxy-14-(hydroxymethyl)-14-(methoxycarbonyl)-6-methyl-,[1S-(1α,3β,4E,8aα,13aS*,14S*)]-;NSC 296565;1356-78-1;23106-72-1

  • Categories:

    Natural Products  >  Alkaloids

Echitamine Basic Attributes

385.481

385.21300

229-968-4

Characteristics

78.79000

1.48570

1.2125 (rough estimate)

139-140 °C @ Solvent: Benzene

524.62°C (rough estimate)

1.6300 (estimate)

Drug Information

ditaine

Computed Properties

Molecular Weight:385.5
XLogP3:0.7
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:3
Exact Mass:385.21273241
Monoisotopic Mass:385.21273241
Topological Polar Surface Area:78.8
Heavy Atom Count:28
Formal Charge:1
Complexity:740
Undefined Atom Stereocenter Count:6
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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