RCC
Summary
| Name: | 3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid |
| Synonyms: | Red chlorophyll catabolite |
| Formula: | C35 H38 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 626.699 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid |
| OpenEye OEToolkits | 1.7.0 | 3-[(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-methanoyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C5C(\C=C)=C(\C(=C\C4=N/C(=C2\c1nc(c(c1C(=O)C2C(=O)OC)C)Cc3c(c(c(C=O)n3)C)CC)C(CCC(=O)O)C4C)N5)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CCc1c(C)c([nH]c1Cc2[nH]c3\C([C@@H](C(=O)OC)C(=O)c3c2C)=C4/N=C(\C=C5/NC(=O)C(=C5C)C=C)[C@@H](C)[C@@H]4CCC(O)=O)C=O |
| SMILES | CACTVS | 3.370 | CCc1c(C)c([nH]c1Cc2[nH]c3C([CH](C(=O)OC)C(=O)c3c2C)=C4N=C(C=C5NC(=O)C(=C5C)C=C)[CH](C)[CH]4CCC(O)=O)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCc1c(c([nH]c1Cc2c(c3c([nH]2)/C(=C\4/[C@H]([C@@H](C(=N4)/C=C\5/C(=C(C(=O)N5)C=C)C)C)CCC(=O)O)/[C@H](C3=O)C(=O)OC)C)C=O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCc1c(c([nH]c1Cc2c(c3c([nH]2)C(=C4C(C(C(=N4)C=C5C(=C(C(=O)N5)C=C)C)C)CCC(=O)O)C(C3=O)C(=O)OC)C)C=O)C |
| InChI | InChI | 1.03 | InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,30,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/b23-12-,31-29-/t17-,21-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | ZDEZVOKVUGXDCZ-FATBKOMMSA-N |
