ZL4

(1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (non-preferred name)

Created: 2021-05-04
Last modified:  2021-07-14

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Chemical Details

Formal Charge1
Atom Count100
Chiral Atom Count2
Bond Count105
Aromatic Bond Count16
2D diagram of ZL4
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Chemical Component Summary

Name(1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (non-preferred name)
Systematic Name (OpenEye OEToolkits)n/a
FormulaC37 H54 N5 O4
Molecular Weight632.856
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CCC(O)(O)CCCCCC1NC(=O)C2CC32CCN(CCCCCCCC[n+]2ccc4cc(ccc4c2O)c2cnc1[NH]2)CC3
SMILESCACTVS3.385CCC(O)(O)CCCCC[CH]1NC(=O)[CH]2CC23CCN(CCCCCCCC[n+]4ccc5cc(ccc5c4O)c6[nH]c1nc6)CC3
SMILESOpenEye OEToolkits2.0.7CCC(CCCCCC1c2[nH]c(cn2)-c3ccc4c(c3)cc[n+](c4O)CCCCCCCCN5CCC6(CC5)CC6C(=O)N1)(O)O
Canonical SMILESCACTVS3.385 CCC(O)(O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCC[n+]4ccc5cc(ccc5c4O)c6[nH]c1nc6)CC3
Canonical SMILESOpenEye OEToolkits2.0.7 CCC(CCCCC[C@H]1c2[nH]c(cn2)-c3ccc4c(c3)cc[n+](c4O)CCCCCCCCN5CCC6(CC5)C[C@@H]6C(=O)N1)(O)O
InChIInChI1.03 InChI=1S/C37H53N5O4/c1-2-37(45,46)16-9-7-8-12-31-33-38-26-32(39-33)28-13-14-29-27(24-28)15-21-42(35(29)44)20-11-6-4-3-5-10-19-41-22-17-36(18-23-41)25-30(36)34(43)40-31/h13-15,21,24,26,30-31,45-46H,2-12,16-20,22-23,25H2,1H3,(H2,38,39,40,43,44)/p+1/t30-,31+/m1/s1
InChIKeyInChI1.03 RPBUYCMDTDPYHG-JSOSNVBQSA-O