FWW
Summary
| Name: | 4-[[4-[[4-[(3~{S})-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid |
| Formula: | C44 H37 N5 O13 |
| Formal charge: | 0 |
| Formula weight: | 843.79 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 4-[[4-[[4-[(3~{S})-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C44H37N5O13/c1-22(20-23-4-14-28(50)15-5-23)39(54)45-26-10-6-24(7-11-26)41(56)48-33-21-34(51)49(43(33)58)27-12-8-25(9-13-27)40(55)46-31-18-16-29(35(52)37(31)61-2)42(57)47-32-19-17-30(44(59)60)36(53)38(32)62-3/h4-20,33,50,52-53H,21H2,1-3H3,(H,45,54)(H,46,55)(H,47,57)(H,48,56)(H,59,60)/b22-20+/t33-/m0/s1 |
| InChIKey | InChI | 1.03 | XOWPHBSEUBUKBU-QCKJEFJWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=O)C[C@H](NC(=O)c5ccc(NC(=O)C(/C)=C/c6ccc(O)cc6)cc5)C4=O)c(OC)c2O)C(O)=O |
| SMILES | CACTVS | 3.385 | COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=O)C[CH](NC(=O)c5ccc(NC(=O)C(C)=Cc6ccc(O)cc6)cc5)C4=O)c(OC)c2O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C/C(=C\c1ccc(cc1)O)/C(=O)Nc2ccc(cc2)C(=O)N[C@H]3CC(=O)N(C3=O)c4ccc(cc4)C(=O)Nc5ccc(c(c5OC)O)C(=O)Nc6ccc(c(c6OC)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=Cc1ccc(cc1)O)C(=O)Nc2ccc(cc2)C(=O)NC3CC(=O)N(C3=O)c4ccc(cc4)C(=O)Nc5ccc(c(c5OC)O)C(=O)Nc6ccc(c(c6OC)O)C(=O)O |
