AJM

AJMALINE

Created:2005-06-03
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count8
Bond Count49
Aromatic Bond Count6
2D diagram of AJM

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Chemical Component Summary

NameAJMALINE
Systematic Name (OpenEye OEToolkits)n/a
FormulaC18 H22 N2 O2
Molecular Weight298.379
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04OC2C14c6ccccc6N(C1C5N3C(O)CC(C2C3C4)C5)C
SMILESCACTVS3.341CN1[CH]2[CH]3C[CH]4C[CH](O)N3[CH]5C[C]2([CH](O)[CH]45)c6ccccc16
SMILESOpenEye OEToolkits1.5.0CN1c2ccccc2C34C1C5CC6CC(N5C(C3)C6C4O)O
Canonical SMILESCACTVS3.341 CN1[C@H]2[C@@H]3C[C@H]4C[C@H](O)N3[C@H]5C[C@@]2([C@H](O)[C@@H]45)c6ccccc16
Canonical SMILESOpenEye OEToolkits1.5.0 C[N@]1c2ccccc2[C@@]34[C@@H]1[C@@H]5C[C@H]6C[C@@H]([N@@]5[C@@H](C3)[C@H]6[C@H]4O)O
InChIInChI1.03 InChI=1S/C18H22N2O2/c1-19-11-5-3-2-4-10(11)18-8-13-15(17(18)22)9-6-12(16(18)19)20(13)14(21)7-9/h2-5,9,12-17,21-22H,6-8H2,1H3/t9-,12-,13-,14-,15-,16-,17+,18+/m0/s1
InChIKeyInChI1.03 CFEPCEVMXPTZPJ-OGDRVKPDSA-N

Related Resource References

Resource NameReference
PubChem 6323214