DXA
Summary
| Name: | 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-ANTHRACENE |
| Formula: | C24 H30 O7 |
| Formal charge: | 0 |
| Formula weight: | 430.491 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S)-5-deoxy-1-C-{(2R)-5,10-dihydroxy-6-[(1R)-1-methylpropyl]-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl}-1-O-methyl-D-xylulose |
| OpenEye OEToolkits | 1.5.0 | (3R)-7-[(2R)-butan-2-yl]-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxo-pentyl]-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(C(O)C(O)C)C(OC)C3CC(=O)c2c(cc1ccc(c(O)c1c2O)C(C)CC)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@@H](C)c1ccc2cc3C[C@H](CC(=O)c3c(O)c2c1O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O |
| SMILES | CACTVS | 3.341 | CC[CH](C)c1ccc2cc3C[CH](CC(=O)c3c(O)c2c1O)[CH](OC)C(=O)[CH](O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@@H](C)c1ccc2cc3c(c(c2c1O)O)C(=O)C[C@@H](C3)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)c1ccc2cc3c(c(c2c1O)O)C(=O)CC(C3)C(C(=O)C(C(C)O)O)OC |
| InChI | InChI | 1.03 | InChI=1S/C24H30O7/c1-5-11(2)16-7-6-13-8-14-9-15(24(31-4)23(30)20(27)12(3)25)10-17(26)18(14)22(29)19(13)21(16)28/h6-8,11-12,15,20,24-25,27-29H,5,9-10H2,1-4H3/t11-,12-,15-,20+,24+/m1/s1 |
| InChIKey | InChI | 1.03 | XGORHSPGULYMCV-HHYQQTLHSA-N |
