XD6
Summary
| Name: | (5Z)-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-3,4,7,8,9,10,11,12-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-6-CARBALDEHYDE |
| Synonyms: | RESORCYCLIC ACID MACROLACTONE |
| Formula: | C18 H19 Cl O6 |
| Formal charge: | 0 |
| Formula weight: | 366.793 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5Z)-13-chloro-14,16-dihydroxy-1,11-dioxo-3,4,7,8,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecine-6-carbaldehyde |
| OpenEye OEToolkits | 1.7.6 | (8Z)-18-chloranyl-15,17-bis(oxidanyl)-3,13-bis(oxidanylidene)-12-oxabicyclo[12.4.0]octadeca-1(14),8,15,17-tetraene-8-carbaldehyde |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1OCCC=C(C=O)CCCCC(=O)Cc2c1c(O)cc(O)c2Cl |
| InChI | InChI | 1.03 | InChI=1S/C18H19ClO6/c19-17-13-8-12(21)6-2-1-4-11(10-20)5-3-7-25-18(24)16(13)14(22)9-15(17)23/h5,9-10,22-23H,1-4,6-8H2/b11-5- |
| InChIKey | InChI | 1.03 | XRPZFFJMSSNWNE-WZUFQYTHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Oc1cc(O)c2C(=O)OCC/C=C(/CCCCC(=O)Cc2c1Cl)C=O |
| SMILES | CACTVS | 3.370 | Oc1cc(O)c2C(=O)OCCC=C(CCCCC(=O)Cc2c1Cl)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c(c2c(c(c1O)Cl)CC(=O)CCCC/C(=C/CCOC2=O)/C=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1c(c2c(c(c1O)Cl)CC(=O)CCCCC(=CCCOC2=O)C=O)O |
