5-[[4-[2-[(3aR,4S,7aS,7bS)-1a,7a-dimethyl-4-oxidanyl-3,3a,5,6,7,7b-hexahydro-2H-oxireno[2,3-f]quinolin-4-ium-4-yl]ethanoylamino]phenyl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: 5-[[4-[2-[(3aR,4S,7aS,7bS)-1a,7a-dimethyl-4-oxidanyl-3,3a,5,6,7,7b-hexahydro-2H-oxireno[2,3-f]quinolin-4-ium-4-yl]ethanoylamino]phenyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: 5-[4-[[2-[(3aR,4S,7aS,7bS)-4-hydroxy-1a,7a-dimethyl-3,3a,5,6,7,7b-hexahydro-2H-oxireno[2,3-f]quinolin-4-ium-4-yl]acetyl]amino]anilino]-5-oxo-pentanoic acid CAS Name: 5-[4-[[2-[(3aR,4S,7aS,7bS)-4-hydroxy-1a,7a-dimethyl-3,3a,5,6,7,7b-hexahydro-2H-oxireno[2,3-f]quinolin-4-ium-4-yl]-1-oxoethyl]amino]anilino]-5-oxopentanoic acid IUPAC Name: 5-[4-[[2-[(3aR,4S,7aS,7bS)-4-hydroxy-1a,7a-dimethyl-3,3a,5,6,7,7b-hexahydro-2H-oxireno[2,3-f]quinolin-4-ium-4-yl]acetyl]amino]anilino]-5-oxopentanoic acid Traditional Name: 5-[4-[[2-[(3aR,4S,7aS,7bS)-4-hydroxy-1a,7a-dimethyl-3,3a,5,6,7,7b-hexahydro-2H-oxireno[2,3-f]quinolin-4-ium-4-yl]acetyl]amino]anilino]-5-keto-valeric acid Formula: C24H34N3O6+ MolecularWeight: 460.54326

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC[N+](C1CCC3(C2O3)C)(CC(=O)NC4=CC=C(C=C4)NC(=O)CCCC(=O)O)O

Isomeric SMILES

C[C@]12CCC[N@@+]([C@@H]1CCC3([C@H]2O3)C)(CC(=O)NC4=CC=C(C=C4)NC(=O)CCCC(=O)O)O

InChI

InChI=1S/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22,32H,3-6,11-15H2,1-2H3,(H2-,25,26,28,29,30,31)/p+1/t18-,22+,23+,24?,27+/m1/s1