A1INX

3-cyclohexyl-17-hydroxy-16,17-dimethoxy-12-methyl-15,18-dioxa-5-aza-1lambda5,17lambda5-diphosphapentacyclo[17.3.1.01,10.05,10.011,19]tricosa-10,19(23)-diene-4,11-quinone

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

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Chemical Details

Formal Charge0
Atom Count88
Chiral Atom Count4
Bond Count92
Aromatic Bond Count11
2D diagram of A1INX
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Chemical Component Summary

Name3-cyclohexyl-17-hydroxy-16,17-dimethoxy-12-methyl-15,18-dioxa-5-aza-1lambda5,17lambda5-diphosphapentacyclo[17.3.1.01,10.05,10.011,19]tricosa-10,19(23)-diene-4,11-quinone
FormulaC32 H46 N4 O6
Molecular Weight582.731
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1cc2cc(OCC[CH](C)n3cc(C[CH](C)COC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC
SMILESOpenEye OEToolkits2.0.7CC1CCOc2cc(cc(c2OC)OC)C(C(=O)N3CCCCC3C(=O)OCC(Cc4cn1nn4)C)C5CCCCC5
Canonical SMILESCACTVS3.385 COc1cc2cc(OCC[C@@H](C)n3cc(C[C@H](C)COC(=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)OC[C@H](Cc4cn1nn4)C)C5CCCCC5
InChIInChI1.06 InChI=1S/C32H46N4O6/c1-21-16-25-19-36(34-33-25)22(2)13-15-41-28-18-24(17-27(39-3)30(28)40-4)29(23-10-6-5-7-11-23)31(37)35-14-9-8-12-26(35)32(38)42-20-21/h17-19,21-23,26,29H,5-16,20H2,1-4H3/t21-,22+,26-,29-/m0/s1
InChIKeyInChI1.06 KYEGZUVYNFTHPD-LEEWXGEHSA-N