A1IJK
Summary
| Name: | 2-[3,6-bis(oxidanylidene)-4,5-dihydroxanthen-9-yl]-4-[3-[(2R)-2-oxidanylpropoxy]propylcarbamoyl]benzoic acid |
| Formula: | C27 H27 N O8 |
| Formal charge: | 0 |
| Formula weight: | 493.505 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[3,6-bis(oxidanylidene)-4,5-dihydroxanthen-9-yl]-4-[3-[(2~{R})-2-oxidanylpropoxy]propylcarbamoyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H27NO8/c1-15(29)14-35-10-2-9-28-26(32)16-3-6-19(27(33)34)22(11-16)25-20-7-4-17(30)12-23(20)36-24-13-18(31)5-8-21(24)25/h3-8,11,15,29,36H,2,9-10,12-14H2,1H3,(H,28,32)(H,33,34)/t15-/m1/s1 |
| InChIKey | InChI | 1.06 | GVYCNBHUBWDBFF-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)COCCCNC(=O)c1ccc(C(O)=O)c(c1)c2c3C=CC(=O)Cc3[oH]c4CC(=O)C=Cc24 |
| SMILES | CACTVS | 3.385 | C[CH](O)COCCCNC(=O)c1ccc(C(O)=O)c(c1)c2c3C=CC(=O)Cc3[oH]c4CC(=O)C=Cc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](COCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)CC3=[OH]C4=C2C=CC(=O)C4)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(COCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)CC3=[OH]C4=C2C=CC(=O)C4)C(=O)O)O |
