OI1
Summary
| Name: | 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 |
| Formula: | C32 H35 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 541.637 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate |
| OpenEye OEToolkits | 1.5.0 | (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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCCc1ccc(O)cc1)C([N+]2=C([O-])C5N(C(=O)C2Cc3ccc(O)cc3)Cc4c(cccc4)C5)CCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC[C@@H](C(=O)NCCc1ccc(O)cc1)[N+]2=C([O-])[C@@H]3Cc4ccccc4CN3C(=O)[C@@H]2Cc5ccc(O)cc5 |
| SMILES | CACTVS | 3.341 | CCC[CH](C(=O)NCCc1ccc(O)cc1)[N+]2=C([O-])[CH]3Cc4ccccc4CN3C(=O)[CH]2Cc5ccc(O)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC[C@@H](C(=O)NCCc1ccc(cc1)O)[N+]2=C([C@@H]3Cc4ccccc4CN3C(=O)[C@@H]2Cc5ccc(cc5)O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCC(C(=O)NCCc1ccc(cc1)O)[N+]2=C(C3Cc4ccccc4CN3C(=O)C2Cc5ccc(cc5)O)[O-] |
| InChI | InChI | 1.03 | InChI=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 |
| InChIKey | InChI | 1.03 | GSRXSLSGKZHATI-AWCRTANDSA-N |
