JZB

(5E,9E,11E)-13-chloro-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime]

Created: 2009-08-14
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count0
Bond Count64
Aromatic Bond Count6
2D diagram of JZB
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Chemical Component Summary

Name(5E,9E,11E)-13-chloro-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime]
Systematic Name (OpenEye OEToolkits)(3E,4E,8E)-18-chloro-15,17-dihydroxy-3-(2-oxo-2-piperidin-1-yl-ethoxy)imino-12-oxabicyclo[12.4.0]octadeca-1(18),4,8,14,16-pentaen-13-one
FormulaC24 H29 Cl N2 O6
Molecular Weight476.95
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs11.02O=C2OCCC=CCCC=C\C(=N\OCC(=O)N1CCCCC1)Cc3c2c(O)cc(O)c3Cl
SMILESCACTVS3.352Oc1cc(O)c2C(=O)OCCC=CCCC=CC(Cc2c1Cl)=NOCC(=O)N3CCCCC3
SMILESOpenEye OEToolkits1.7.0c1c(c2c(c(c1O)Cl)CC(=NOCC(=O)N3CCCCC3)C=CCCC=CCCOC2=O)O
Canonical SMILESCACTVS3.352 Oc1cc(O)c2C(=O)OCC\C=C\CC/C=C/C(Cc2c1Cl)=N/OCC(=O)N3CCCCC3
Canonical SMILESOpenEye OEToolkits1.7.0 c1c(c2c(c(c1O)Cl)C/C(=N\OCC(=O)N3CCCCC3)/C=C/CC/C=C/CCOC2=O)O
InChIInChI1.03 InChI=1S/C24H29ClN2O6/c25-23-18-14-17(26-33-16-21(30)27-11-7-5-8-12-27)10-6-3-1-2-4-9-13-32-24(31)22(18)19(28)15-20(23)29/h2,4,6,10,15,28-29H,1,3,5,7-9,11-14,16H2/b4-2+,10-6+,26-17-
InChIKeyInChI1.03 XNRNAVTUUGISQH-VCKBHWIVSA-N

Related Resource References

Resource NameReference
PubChem 24898672
ChEMBL CHEMBL564932
CCDC/CSD SODHOJ