Summary

SMILES: CC[C@@H]([C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=Cc2ccc(O[C@@H]1C(C)C)cc2)N(C)C)C
InChI: InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/b15-14-/t19-,22-,23-,24-,25+/m0/s1
InChIKey: ULQXKOIGVXLOOC-TYCDZCMWSA-N
DeepSMILES: CC[C@@H][C@@H]C=O)N[C@@H]C=O)N[C@@H]CCC)C)))C=O)N/C=CccccO[C@@H]%14CC)C))))cc6))))))))))))))))NC)C)))C
Scaffold Graph/Node/Bond level: O=C1CNC(=O)CCOc2ccc(cc2)C=CN1
Scaffold Graph/Node level: OC1CCOC2CCC(CCNC(O)CN1)CC2
Scaffold Graph level: CC1CCCC2CCC(CCCC(C)CC1)CC2
Functional groups: CN(C)C; CNC(C)=O; c/C=CNC(C)=O; cOC

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Amino acids, peptides, and analogues
NP Classifier Biosynthetic pathway: Alkaloids|Amino acids and Peptides
NP Classifier Superclass: Peptide alkaloids
NP Classifier Class: Ansa peptide alkaloids

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Synonymous chemical names:
frangulanine

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External chemical identifiers:
CID:101967141

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Chemical structure download