ZYF
Summary
| Name: | (9Z)-11-{hydroxy[(5S)-6-{[(1S)-3-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino}-1-methyl-3-oxopropyl]oxy}-5-({[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)-6-oxohexyl]amino}-11-oxoundec-9-enoic acid |
| Formula: | C37 H53 N5 O12 |
| Formal charge: | 0 |
| Formula weight: | 759.843 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (9Z)-11-{hydroxy[(5S)-6-{[(2S)-4-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino}-4-oxobutan-2-yl]oxy}-5-({[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)-6-oxohexyl]amino}-11-oxoundec-9-enoic acid |
| OpenEye OEToolkits | 1.7.0 | (Z)-11-[hydroxy-[(5S)-6-[(2S)-4-[[(3S)-1-hydroxy-2-oxo-azepan-3-yl]amino]-4-oxo-butan-2-yl]oxy-5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonylamino]-6-oxo-hexyl]amino]-11-oxo-undec-9-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)OC(C)CC(=O)NC1C(=O)N(O)CCCC1)CCCCN(O)C(=O)\C=C/CCCCCCCC(=O)O)C2N=C(OC2)c3c(O)cccc3 |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](CC(=O)N[C@H]1CCCCN(O)C1=O)OC(=O)[C@H](CCCCN(O)C(=O)\C=C/CCCCCCCC(O)=O)NC(=O)[C@@H]2COC(=N2)c3ccccc3O |
| SMILES | CACTVS | 3.370 | C[CH](CC(=O)N[CH]1CCCCN(O)C1=O)OC(=O)[CH](CCCCN(O)C(=O)C=CCCCCCCCC(O)=O)NC(=O)[CH]2COC(=N2)c3ccccc3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H](CC(=O)N[C@H]1CCCCN(C1=O)O)OC(=O)[C@H](CCCCN(C(=O)/C=C\CCCCCCCC(=O)O)O)NC(=O)[C@@H]2COC(=N2)c3ccccc3O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(CC(=O)NC1CCCCN(C1=O)O)OC(=O)C(CCCCN(C(=O)C=CCCCCCCCC(=O)O)O)NC(=O)C2COC(=N2)c3ccccc3O |
| InChI | InChI | 1.03 | InChI=1S/C37H53N5O12/c1-25(23-31(44)38-27-16-11-14-22-42(52)36(27)49)54-37(50)28(39-34(48)29-24-53-35(40-29)26-15-9-10-18-30(26)43)17-12-13-21-41(51)32(45)19-7-5-3-2-4-6-8-20-33(46)47/h7,9-10,15,18-19,25,27-29,43,51-52H,2-6,8,11-14,16-17,20-24H2,1H3,(H,38,44)(H,39,48)(H,46,47)/b19-7-/t25-,27-,28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | DRNVRDPDTBNRNR-SFCJKLQFSA-N |
