A1INS

3-cyclohexyl-23,24-dimethoxy-17-methyl-11,22-dioxa-5-aza-23lambda5,24lambda5-diphospha-2,23lambda5-diphosphapentacyclo[21.2.1.01,18.05,10.018,23]hexacosa-18,24-diene-4,12-quinone

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

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Chemical Details

Formal Charge0
Atom Count88
Chiral Atom Count3
Bond Count92
Aromatic Bond Count11
2D diagram of A1INS
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Chemical Component Summary

Name3-cyclohexyl-23,24-dimethoxy-17-methyl-11,22-dioxa-5-aza-23lambda5,24lambda5-diphospha-2,23lambda5-diphosphapentacyclo[21.2.1.01,18.05,10.018,23]hexacosa-18,24-diene-4,12-quinone
FormulaC32 H46 N4 O6
Molecular Weight582.731
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1cc2cc(OCC[CH](C)n3cc(CCCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC
SMILESOpenEye OEToolkits2.0.7CC1CCOc2cc(cc(c2OC)OC)C(C(=O)N3CCCCC3C(=O)OCCCCc4cn1nn4)C5CCCCC5
Canonical SMILESCACTVS3.385 COc1cc2cc(OCC[C@H](C)n3cc(CCCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]1CCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)OCCCCc4cn1nn4)C5CCCCC5
InChIInChI1.06 InChI=1S/C32H46N4O6/c1-22-15-18-41-28-20-24(19-27(39-2)30(28)40-3)29(23-11-5-4-6-12-23)31(37)35-16-9-7-14-26(35)32(38)42-17-10-8-13-25-21-36(22)34-33-25/h19-23,26,29H,4-18H2,1-3H3/t22-,26-,29-/m0/s1
InChIKeyInChI1.06 HBJBVDZIYYVDNJ-ONALNCHISA-N