1E4
Summary
| Name: | 1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol |
| Formula: | C33 H31 Cl F N3 O12 S |
| Formal charge: | 0 |
| Formula weight: | 748.129 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol |
| OpenEye OEToolkits | 1.7.6 | 6-[3-[(2R,3R,4R,5R)-6-[4-[2-(5-carboxypyridin-2-yl)sulfanylethanoylamino]-2-chloranyl-5-methoxy-phenoxy]-2,3,4,5-tetrakis(oxidanyl)hexoxy]-5-fluoranyl-phenyl]pyridine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(nc1)c4cc(OCC(O)C(O)C(O)C(O)COc2c(Cl)cc(c(OC)c2)NC(=O)CSc3ncc(cc3)C(=O)O)cc(F)c4 |
| InChI | InChI | 1.03 | InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1 |
| InChIKey | InChI | 1.03 | HTDBANWISVPXTR-KWINWIPXSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)c3ccc(cn3)C(O)=O)c(Cl)cc1NC(=O)CSc4ccc(cn4)C(O)=O |
| SMILES | CACTVS | 3.370 | COc1cc(OC[CH](O)[CH](O)[CH](O)[CH](O)COc2cc(F)cc(c2)c3ccc(cn3)C(O)=O)c(Cl)cc1NC(=O)CSc4ccc(cn4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl)OC[C@H]([C@H]([C@@H]([C@@H](COc3cc(cc(c3)F)c4ccc(cn4)C(=O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl)OCC(C(C(C(COc3cc(cc(c3)F)c4ccc(cn4)C(=O)O)O)O)O)O |
