2,3-bis(oxidanyl)-2,3-bis(phenylcarbonyl)butanedioic acid; [4-[[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]methyl]piperidin-1-yl]-pyrrolidin-1-yl-methanone; hydrate

Systemtic Name: 2,3-bis(oxidanyl)-2,3-bis(phenylcarbonyl)butanedioic acid; [4-[[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]methyl]piperidin-1-yl]-pyrrolidin-1-yl-methanone; hydrate Openeye Name: 2,3-dibenzoyl-2,3-dihydroxy-butanedioic acid; [4-[[ethyl-[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]methyl]-1-piperidyl]-pyrrolidin-1-yl-methanone; hydrate CAS Name: 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid; [4-[[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]methyl]-1-piperidinyl]-(1-pyrrolidinyl)methanone; hydrate IUPAC Name: 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid; [4-[[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone; hydrate Traditional Name: 2,3-dibenzoyl-2,3-dihydroxy-succinic acid; [4-[[ethyl-[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]methyl]piperidino]-pyrrolidino-methanone; hydrate Formula: C41H53N3O11 MolecularWeight: 763.87302

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC1CCN(CC1)C(=O)N2CCCC2)C(C)CC3=CC=C(C=C3)OC.C1=CC=C(C=C1)C(=O)C(C(=O)O)(C(C(=O)C2=CC=CC=C2)(C(=O)O)O)O.O

Isomeric SMILES

CCN(CC1CCN(CC1)C(=O)N2CCCC2)C(C)CC3=CC=C(C=C3)OC.C1=CC=C(C=C1)C(=O)C(C(=O)O)(C(C(=O)C2=CC=CC=C2)(C(=O)O)O)O.O

InChI

InChI=1S/C23H37N3O2.C18H14O8.H2O/c1-4-24(19(2)17-20-7-9-22(28-3)10-8-20)18-21-11-15-26(16-12-21)23(27)25-13-5-6-14-25;19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;/h7-10,19,21H,4-6,11-18H2,1-3H3;1-10,25-26H,(H,21,22)(H,23,24);1H2