J3M
Summary
| Name: | (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid |
| Formula: | C30 H29 N O4 |
| Formal charge: | 0 |
| Formula weight: | 467.556 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-phenyl-isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(c(nc(c1ccccc1)c3ccccc23)c4ccc5c(c4)CCCO5)C(OC(C)(C)C)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C30H29NO4/c1-30(2,3)35-28(29(32)33)25-22-13-7-8-14-23(22)26(19-10-5-4-6-11-19)31-27(25)21-15-16-24-20(18-21)12-9-17-34-24/h4-8,10-11,13-16,18,28H,9,12,17H2,1-3H3,(H,32,33)/t28-/m0/s1 |
| InChIKey | InChI | 1.03 | GRBTZWPTEUUFTN-NDEPHWFRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)O[C@H](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5ccccc5 |
| SMILES | CACTVS | 3.385 | CC(C)(C)O[CH](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)O[C@@H](c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5ccccc5)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5ccccc5)C(=O)O |
