P2N
Summary
Name: | (5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE |
Formula: | C17 H19 Cl O5 |
Formal charge: | 0 |
Formula weight: | 338.783 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (5E)-13-chloro-14,16-dihydroxy-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione |
OpenEye OEToolkits | 1.5.0 | (6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-2,12-dione |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C1OCCC=CCCCCC(=O)Cc2c1c(O)cc(O)c2Cl |
SMILES_CANONICAL | CACTVS | 3.341 | Oc1cc(O)c2C(=O)OCC/C=C/CCCCC(=O)Cc2c1Cl |
SMILES | CACTVS | 3.341 | Oc1cc(O)c2C(=O)OCCC=CCCCCC(=O)Cc2c1Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(c2c(c(c1O)Cl)CC(=O)CCCC\C=C\CCOC2=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1c(c2c(c(c1O)Cl)CC(=O)CCCCC=CCCOC2=O)O |
InChI | InChI | 1.03 | InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+ |
InChIKey | InChI | 1.03 | YUZYDHRGGDTZLG-DUXPYHPUSA-N |