KP9
Summary
| Name: | Bilin 618 (single linked) |
| Synonyms: | (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE |
| Formula: | C33 H36 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 584.662 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-2H-pyrrol-3-yl]prop-2-enoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[2-[(~{Z})-[5-[[(2~{R})-4-ethenyl-3-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-3-[(~{E})-3-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrol-2-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCc1c(C)c(/C=C2\NC(=O)C(C)=C2CC)[NH]c1/C=C1\N=C(CC2NC(=O)C(C=C)=C2C)C(C)=C1/C=C/C(=O)O |
| 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/h8-9,11,14-15,26,35H,2,7,10,12-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b11-9+,27-14-,28-15-/t26-/m1/s1 |
| InChIKey | InChI | 1.03 | DWOKJMXOEBXRPB-ZHKKBVGESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC/1=C(C)C(=O)NC/1=C/c2[nH]c(/C=C/3N=C(C[C@H]4NC(=O)C(=C4C)C=C)C(=C/3/C=C/C(O)=O)C)c(CCC(O)=O)c2C |
| SMILES | CACTVS | 3.385 | CCC1=C(C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(=C4C)C=C)C(=C3C=CC(O)=O)C)c(CCC(O)=O)c2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC\1=C(C(=O)N/C1=C\c2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)/C=C/C(=O)O)CCC(=O)O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1=C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)C=C)C)C)C=CC(=O)O)CCC(=O)O)C)C |
