PXI
Summary
| Name: | 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE |
| Formula: | C25 H43 N O6 |
| Formal charge: | 0 |
| Formula weight: | 453.612 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,4S,5S,7S,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-L-xylo-hexopyranoside |
| OpenEye OEToolkits | 1.5.0 | (3R,4S,5S,7S,9E,11R,12R)-4-[(2R,3S,4R,6S)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2OC(CC)C(C=CC(=O)C(C)CC(C(OC1OC(CC(N(C)C)C1O)C)C2C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@@H](C)C[C@H](C)C(=O)\C=C\[C@H]1C |
| SMILES | CACTVS | 3.341 | CC[CH]1OC(=O)[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@@H]1[C@@H](\C=C\C(=O)[C@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@@H]2[C@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/b11-10+/t14-,15+,16+,17+,18-,19-,21-,22+,23+,25-/m1/s1 |
| InChIKey | InChI | 1.03 | DZGHWPQKGWXOHD-OYZFACIPSA-N |
