A1INR

3-cyclohexyl-19,20-dimethoxy-19-methyl-11,18-dioxa-1,19lambda5-dithia-5-aza-19lambda5-stannapentacyclo[18.3.1.04,9.013,22.015,21]tetracosane-2,10-quinone

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

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Chemical Details

Formal Charge0
Atom Count85
Chiral Atom Count3
Bond Count89
Aromatic Bond Count11
2D diagram of A1INR
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Chemical Component Summary

Name3-cyclohexyl-19,20-dimethoxy-19-methyl-11,18-dioxa-1,19lambda5-dithia-5-aza-19lambda5-stannapentacyclo[18.3.1.04,9.013,22.015,21]tetracosane-2,10-quinone
FormulaC31 H44 N4 O6
Molecular Weight568.704
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1cc2cc(OCC[CH](C)n3cc(CCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC
SMILESOpenEye OEToolkits2.0.7CC1CCOc2cc(cc(c2OC)OC)C(C(=O)N3CCCCC3C(=O)OCCCc4cn1nn4)C5CCCCC5
Canonical SMILESCACTVS3.385 COc1cc2cc(OCC[C@H](C)n3cc(CCCOC(=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)OCCCc4cn1nn4)C5CCCCC5
InChIInChI1.06 InChI=1S/C31H44N4O6/c1-21-14-17-40-27-19-23(18-26(38-2)29(27)39-3)28(22-10-5-4-6-11-22)30(36)34-15-8-7-13-25(34)31(37)41-16-9-12-24-20-35(21)33-32-24/h18-22,25,28H,4-17H2,1-3H3/t21-,25-,28-/m0/s1
InChIKeyInChI1.06 DYXFIIHVUAPFDY-QLADTWODSA-N