A1EQX
Summary
| Name: | 2-[3,6-bis[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1H-xanthen-9-yl]-4-[2-(2-hexoxyethoxy)ethylcarbamoyl]benzoic acid |
| Formula: | C43 H53 N3 O8 |
| Formal charge: | 0 |
| Formula weight: | 739.896 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[3,6-bis[(1~{R},5~{S})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1~{H}-xanthen-9-yl]-4-[2-(2-hexoxyethoxy)ethylcarbamoyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C43H53N3O8/c1-2-3-4-5-17-50-19-20-51-18-16-44-42(47)28-6-13-35(43(48)49)38(21-28)41-36-14-11-29(45-31-7-8-32(45)25-52-24-31)22-39(36)54-40-23-30(12-15-37(40)41)46-33-9-10-34(46)27-53-26-33/h6,11-14,21-23,31-34H,2-5,7-10,15-20,24-27H2,1H3,(H,44,47)(H,48,49)/t31-,32+,33-,34+ |
| InChIKey | InChI | 1.06 | ZBLXNLHFZGTVKZ-WKKVWOBLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCOCCOCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3CC=C(C=C3Oc4cc(ccc24)N5[C@@H]6CC[C@H]5COC6)N7[C@@H]8CC[C@H]7COC8 |
| SMILES | CACTVS | 3.385 | CCCCCCOCCOCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3CC=C(C=C3Oc4cc(ccc24)N5[CH]6CC[CH]5COC6)N7[CH]8CC[CH]7COC8 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCOCCOCCNC(=O)c1ccc(c(c1)C2=C3CC=C(C=C3Oc4c2ccc(c4)N5[C@@H]6CC[C@H]5COC6)N7[C@@H]8CC[C@H]7COC8)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCOCCOCCNC(=O)c1ccc(c(c1)C2=C3CC=C(C=C3Oc4c2ccc(c4)N5C6CCC5COC6)N7C8CCC7COC8)C(=O)O |
