AUR
Summary
| Name: | AUROVERTIN B |
| Formula: | C25 H32 O8 |
| Formal charge: | 0 |
| Formula weight: | 460.517 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S)-4-O-acetyl-1,5:3,6-dianhydro-7,8-dideoxy-1-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-3,5-dimethyl-D-glycero-L-talo-octitol |
| OpenEye OEToolkits | 1.5.0 | [(1S,3S,4S,5S,7R,8S)-7-ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxo-pyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1OC(=C(C(OC)=C1)C)\C=C\C=C\C=C\C3OC2(C(OC(=O)C)C(OC2CC)(C3O)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H]1O[C@@]2(C)[C@@H](O)[C@@H](O[C@]1(C)[C@H]2OC(C)=O)\C=C\C=C\C=C\C3=C(C)C(=CC(=O)O3)OC |
| SMILES | CACTVS | 3.341 | CC[CH]1O[C]2(C)[CH](O)[CH](O[C]1(C)[CH]2OC(C)=O)C=CC=CC=CC3=C(C)C(=CC(=O)O3)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@@H]1[C@]2([C@H]([C@@](O1)([C@H]([C@@H](O2)\C=C\C=C\C=C\C3=C(C(=CC(=O)O3)OC)C)O)C)OC(=O)C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC1C2(C(C(O1)(C(C(O2)C=CC=CC=CC3=C(C(=CC(=O)O3)OC)C)O)C)OC(=O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | QXCOFYWOWZJFEA-YJMRODJJSA-N |
