A1INN

3-cyclohexyl-1,19-dimethoxy-11,16-dioxa-19lambda4-polona-1,13-diaza-2lambda5-polonapentacyclo[16.4.0.04,9.013,19.020,25]docosane-2,12-dione

Created:2024-09-11
Last modified:  2025-01-15

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count2
Bond Count83
Aromatic Bond Count11
2D diagram of A1INN
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Chemical Component Summary

Name3-cyclohexyl-1,19-dimethoxy-11,16-dioxa-19lambda4-polona-1,13-diaza-2lambda5-polonapentacyclo[16.4.0.04,9.013,19.020,25]docosane-2,12-dione
FormulaC29 H40 N4 O6
Molecular Weight540.651
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1cc2cc(OC)c1OCCCn3cc(CCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3
SMILESOpenEye OEToolkits2.0.7COc1cc2cc(c1OCCCn3cc(nn3)CCOC(=O)C4CCCCN4C(=O)C2C5CCCCC5)OC
Canonical SMILESCACTVS3.385 COc1cc2cc(OC)c1OCCCn3cc(CCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3
Canonical SMILESOpenEye OEToolkits2.0.7 COc1cc2cc(c1OCCCn3cc(nn3)CCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)OC
InChIInChI1.06 InChI=1S/C29H40N4O6/c1-36-24-17-21-18-25(37-2)27(24)38-15-8-13-32-19-22(30-31-32)12-16-39-29(35)23-11-6-7-14-33(23)28(34)26(21)20-9-4-3-5-10-20/h17-20,23,26H,3-16H2,1-2H3/t23-,26-/m0/s1
InChIKeyInChI1.06 WLVDUSVHWUVZCC-OZXSUGGESA-N