[(3S,4S)-2,2-dimethyl-5-oxidanyl-6-[(E)-3-oxidanylidene-3-piperidin-1-yl-prop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] ethanoate

Systemtic Name: [(3S,4S)-2,2-dimethyl-5-oxidanyl-6-[(E)-3-oxidanylidene-3-piperidin-1-yl-prop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] ethanoate Openeye Name: [(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-(1-piperidyl)prop-1-enyl]-4-piperidin-1-ium-1-yl-chroman-3-yl] acetate CAS Name: acetic acid [(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-(1-piperidinyl)prop-1-enyl]-4-(1-piperidin-1-iumyl)-3,4-dihydro-2H-1-benzopyran-3-yl] ester IUPAC Name: [(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] acetate Traditional Name: acetic acid [(3S,4S)-5-hydroxy-6-[(E)-3-keto-3-piperidino-prop-1-enyl]-2,2-dimethyl-4-piperidin-1-ium-1-yl-chroman-3-yl] ester Formula: C26H37N2O5+ MolecularWeight: 457.58238

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1C(C2=C(C=CC(=C2O)C=CC(=O)N3CCCCC3)OC1(C)C)[NH+]4CCCCC4

Isomeric SMILES

CC(=O)O[C@H]1[C@H](C2=C(C=CC(=C2O)/C=C/C(=O)N3CCCCC3)OC1(C)C)[NH+]4CCCCC4

InChI

InChI=1S/C26H36N2O5/c1-18(29)32-25-23(28-16-8-5-9-17-28)22-20(33-26(25,2)3)12-10-19(24(22)31)11-13-21(30)27-14-6-4-7-15-27/h10-13,23,25,31H,4-9,14-17H2,1-3H3/p+1/b13-11+/t23-,25-/m0/s1