Summary

SMILES: CC[C@@H]1CN2CCc3c([C@@](C[C@@H](C1)C2)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]42CCN2[C@H]4[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C=O)[nH]c1c3cccc1
InChI: InChI=1S/C46H56N4O9/c1-7-28-20-29-23-45(41(53)57-5,37-31(14-18-48(24-28)25-29)30-12-9-10-13-34(30)47-37)33-21-32-35(22-36(33)56-4)50(26-51)39-44(32)16-19-49-17-11-15-43(8-2,38(44)49)40(59-27(3)52)46(39,55)42(54)58-6/h9-13,15,21-22,26,28-29,38-40,47,55H,7-8,14,16-20,23-25H2,1-6H3/t28-,29+,38-,39+,40+,43+,44+,45-,46-/m0/s1
InChIKey: KLFUUCHXSFIPMH-YBFGSCICSA-N
DeepSMILES: CC[C@@H]CNCCcc[C@@]C[C@@H]C%11)C9)))C=O)OC)))cccccc6OC))))N[C@@H][C@]5CCN[C@H]5[C@@]CC))C=CC6)))[C@H][C@]9O)C=O)OC))))OC=O)C)))))))))))C=O))))))))[nH]cc5cccc6
Scaffold Graph/Node/Bond level: C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24
Scaffold Graph/Node level: C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3
Scaffold Graph level: C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2
Functional groups: CC(=O)OC; CC=CC; CN(C)C; CO; COC(C)=O; cN(C)C=O; cOC; c[nH]c

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivatives
ClassyFire Class: Vinca alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Aspidosperma type|Aspidosperma-Iboga hybrid type (Vinca alkaloids)

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Synonymous chemical names:
vinepidine

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External chemical identifiers:
CID:9811076; ZINC:ZINC000085540106

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Chemical structure download