OI1

3-(4-HYDROXYBENZYL)-2-[1-({[2-(4-HYDROXYPHENYL)ETHYL]AMINO}CARBONYL)BUTYL]-4-OXO-3,6,11,11A-TETRAHYDRO-4H-PYRAZINO[1,2-B]ISOQUINOLIN-2-IUM-1-OLATE


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Chemical Component Summary

Name3-(4-HYDROXYBENZYL)-2-[1-({[2-(4-HYDROXYPHENYL)ETHYL]AMINO}CARBONYL)BUTYL]-4-OXO-3,6,11,11A-TETRAHYDRO-4H-PYRAZINO[1,2-B]ISOQUINOLIN-2-IUM-1-OLATE
Identifiers(3S,11aS)-2-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxo-pentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-4-oxo-3,6,11,11a-tetrahydropyrazino[4,3-b]isoquinolin-2-ium-1-olate
FormulaC32 H35 N3 O5
Molecular Weight541.637
TypeNON-POLYMER
Isomeric SMILESCCC[C@@H](C(=O)NCCc1ccc(cc1)O)[N+]2=C([C@@H]3Cc4ccccc4CN3C(=O)[C@@H]2Cc5ccc(cc5)O)[O-]
InChIInChI=1S/C32H35N3O5/c1-2-5-27(30(38)33-17-16-21-8-12-25(36)13-9-21)35-29(18-22-10-14-26(37)15-11-22)31(39)34-20-24-7-4-3-6-23(24)19-28(34)32(35)40/h3-4,6-15,27-29H,2,5,16-20H2,1H3,(H3,33,36,37,38)/t27-,28-,29-/m0/s1
InChIKeyGSRXSLSGKZHATI-AWCRTANDSA-N

Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count3
Bond Count79
Aromatic Bond Count18