NP5
Summary
| Name: | (5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE |
| Formula: | C16 H17 Cl O5 |
| Formal charge: | 0 |
| Formula weight: | 324.756 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5E)-12-chloro-13,15-dihydroxy-4,7,8,9-tetrahydro-2-benzoxacyclotridecine-1,10(3H,11H)-dione |
| OpenEye OEToolkits | 1.5.0 | (6E)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(17),6,13,15-tetraene-2,11-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1OCCC=CCCCC(=O)Cc2c1c(O)cc(O)c2Cl |
| SMILES_CANONICAL | CACTVS | 3.341 | Oc1cc(O)c2C(=O)OCC/C=C/CCCC(=O)Cc2c1Cl |
| SMILES | CACTVS | 3.341 | Oc1cc(O)c2C(=O)OCCC=CCCCC(=O)Cc2c1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(c2c(c(c1O)Cl)CC(=O)CCC\C=C\CCOC2=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c(c2c(c(c1O)Cl)CC(=O)CCCC=CCCOC2=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1+ |
| InChIKey | InChI | 1.03 | AQKZYZQONWDDLS-HNQUOIGGSA-N |
