M1S
Summary
| Name: | (5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE |
| Formula: | C18 H21 Cl O5 |
| Formal charge: | 0 |
| Formula weight: | 352.809 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5E)-14-chloro-15,17-dihydroxy-4,7,8,9,10,11-hexahydro-2-benzoxacyclopentadecine-1,12(3H,13H)-dione |
| OpenEye OEToolkits | 1.5.0 | (6E)-16-chloro-17,19-dihydroxy-3-oxabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraene-2,13-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1OCCC=CCCCCCC(=O)Cc2c1c(O)cc(O)c2Cl |
| SMILES_CANONICAL | CACTVS | 3.341 | Oc1cc(O)c2C(=O)OCC/C=C/CCCCCC(=O)Cc2c1Cl |
| SMILES | CACTVS | 3.341 | Oc1cc(O)c2C(=O)OCCC=CCCCCCC(=O)Cc2c1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(c2c(c(c1O)Cl)CC(=O)CCCCC\C=C\CCOC2=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c(c2c(c(c1O)Cl)CC(=O)CCCCCC=CCCOC2=O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H21ClO5/c19-17-13-10-12(20)8-6-4-2-1-3-5-7-9-24-18(23)16(13)14(21)11-15(17)22/h3,5,11,21-22H,1-2,4,6-10H2/b5-3+ |
| InChIKey | InChI | 1.03 | VZTAZMSAAIUZJV-HWKANZROSA-N |
