R2F
Summary
| Name: | 2-[2-[4-[[(2R,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate |
| Formula: | C41 H53 N5 O9 |
| Formal charge: | 0 |
| Formula weight: | 759.888 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[2-[4-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9~{H}-xanthen-9-yl]benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C41H53N5O9/c1-6-44(7-2)28-14-16-32-34(22-28)55-35-23-29(45(8-3)9-4)15-17-33(35)36(32)30-12-10-11-13-31(30)40(50)52-21-20-51-19-18-46-24-27(42-43-46)25-53-41-39(49)38(48)37(47)26(5)54-41/h10-17,22-24,26,36-39,41,47-49H,6-9,18-21,25H2,1-5H3/t26-,37+,38+,39-,41+/m0/s1 |
| InChIKey | InChI | 1.03 | ODXMNHGJTHCYBO-XFBFBVLGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCn5cc(CO[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)nn5 |
| SMILES | CACTVS | 3.385 | CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCn5cc(CO[CH]6O[CH](C)[CH](O)[CH](O)[CH]6O)nn5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCn5cc(nn5)CO[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)N(CC)CC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCn5cc(nn5)COC6C(C(C(C(O6)C)O)O)O)N(CC)CC |
