Summary

SMILES: CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccc(=O)n(c3)C)[C@H]3[C@@]([C@@]42O[C@@]([C@H]([C@@H]([C@H]1OC(=O)C)O)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O
InChI: InChI=1S/C46H50N2O18/c1-22-23(2)39(54)64-37-34(63-41(56)28-16-17-30(52)48(8)19-28)38(65-40(55)27-13-10-9-11-14-27)45(21-59-24(3)49)36(62-26(5)51)33(53)31-35(61-25(4)50)46(45,44(37,7)58)66-43(31,6)20-60-42(57)29-15-12-18-47-32(22)29/h9-19,22-23,31,33-38,53,58H,20-21H2,1-8H3/t22-,23+,31-,33+,34+,35-,36-,37+,38+,43+,44-,45-,46+/m1/s1
InChIKey: RQZCESDGZDJIIK-QPSPWVOASA-N
DeepSMILES: CC=O)OC[C@@][C@@H]OC=O)cccccc6))))))))[C@@H]OC=O)cccc=O)nc6)C))))))))[C@H][C@@][C@]6O[C@@][C@H][C@@H][C@H]%11OC=O)C))))O))[C@H]5OC=O)C)))))C)COC=O)cc[C@@H][C@@H]C=O)O%14))C))C))nccc6))))))))))))C)O
Scaffold Graph/Node/Bond level: O=C1CCc2ncccc2C(=O)OCC2OC34CC2CCC3C(OC(=O)c2ccccc2)C(OC(=O)c2ccc(=O)[nH]c2)C(C4)O1
Scaffold Graph/Node level: OC1CCC(C(O)OC2C3CC45CC(CCC4C2OC(O)C2CCCCC2)C(COC(O)C2CCCNC2CCC(O)O3)O5)CN1
Scaffold Graph level: CC1CCC(C(C)CC2C3CC(C)CCC4CCCCC4C(C)CCC4CC5(CC4CCC5C2CC(C)C2CCCCC2)C3)CC1
Functional groups: CC(=O)OC; CO; COC; COC(C)=O; c=O; cC(=O)OC; cn(c)C; cnc

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivatives
NP Classifier Biosynthetic pathway: Alkaloids|Terpenoids
NP Classifier Superclass: Nicotinic acid alkaloids|Sesquiterpenoids|Pseudoalkaloids
NP Classifier Class: Agarofuran sesquiterpenoids|Pyridine alkaloids|Terpenoid alkaloids

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Synonymous chemical names:
emarginatine f

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External chemical identifiers:
CID:44575688; ChEMBL:CHEMBL499746; ZINC:ZINC000169358144

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Chemical structure download