EX5

Jerantinine B

Created:2018-05-01
Last modified:  2019-05-08

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count5
Bond Count65
Aromatic Bond Count6
2D diagram of EX5

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Chemical Component Summary

NameJerantinine B
FormulaC24 H28 N2 O6
Molecular Weight440.489
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC[C]12CC(=C3Nc4cc(OC)c(OC(C)=O)cc4[C]35CCN(C[CH]6O[CH]16)[CH]25)C(=O)OC
SMILESOpenEye OEToolkits2.0.7CCC12CC(=C3C4(C1N(CC4)CC5C2O5)c6cc(c(cc6N3)OC)OC(=O)C)C(=O)OC
Canonical SMILESCACTVS3.385 CC[C@@]12CC(=C3Nc4cc(OC)c(OC(C)=O)cc4[C@@]35CCN(C[C@@H]6O[C@H]16)[C@@H]25)C(=O)OC
Canonical SMILESOpenEye OEToolkits2.0.7 CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)c6cc(c(cc6N3)OC)OC(=O)C)C(=O)OC
InChIInChI1.03 InChI=1S/C24H28N2O6/c1-5-23-10-13(21(28)30-4)19-24(6-7-26(22(23)24)11-18-20(23)32-18)14-8-17(31-12(2)27)16(29-3)9-15(14)25-19/h8-9,18,20,22,25H,5-7,10-11H2,1-4H3/t18-,20-,22-,23+,24-/m0/s1
InChIKeyInChI1.03 ZWUDUCJVIQMXIN-YOQJOLSQSA-N

Related Resource References

Resource NameReference
PubChem 25058089
ChEMBL CHEMBL524485