BL8
Summary
| Name: | 3-[2-[(Z)-[5-[(Z)-[(3R,4R)-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
| Formula: | C33 H36 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 584.662 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.9.2 | 3-[2-[(Z)-[5-[(Z)-[(3R,4R)-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19-20,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-/t19-,20-/m1/s1 |
| InChIKey | InChI | 1.03 | WLDQKQLRZDEERT-IFTFHFPBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1[C@@H](C=C)/C(NC1=O)=C/C2=NC(=C/c3[nH]c(\C=C\4NC(=O)C(=C\4C)C=C)c(C)c3CCC(O)=O)\C(=C2C)CCC(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1[CH](C=C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(c([nH]c1/C=C\2/C(=C(C(=O)N2)C=C)C)/C=C\3/C(=C(C(=N3)/C=C\4/[C@@H]([C@H](C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C(C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O |
