A1INV

3-cyclohexyl-19,20-dimethoxy-19-methyl-11,20-dioxa-5-aza-1lambda5-polona-1,19lambda5-dithia-18-azanida-1lambda5-stannapentacyclo[19.2.1.05,10.013,18.018,22]tetracosane-4,12-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 A1INV
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Chemical Component Summary

Name3-cyclohexyl-19,20-dimethoxy-19-methyl-11,20-dioxa-5-aza-1lambda5-polona-1,19lambda5-dithia-18-azanida-1lambda5-stannapentacyclo[19.2.1.05,10.013,18.018,22]tetracosane-4,12-quinone
FormulaC31 H44 N4 O6
Molecular Weight568.704
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1cc2cc(O[CH](C)CCn3cc(CCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC
SMILESOpenEye OEToolkits2.0.7CC1CCn2cc(nn2)CCCOC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)O1)C5CCCCC5
Canonical SMILESCACTVS3.385 COc1cc2cc(O[C@H](C)CCn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H]1CCn2cc(nn2)CCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)O1)C5CCCCC5
InChIInChI1.06 InChI=1S/C31H44N4O6/c1-21-14-16-34-20-24(32-33-34)12-9-17-40-31(37)25-13-7-8-15-35(25)30(36)28(22-10-5-4-6-11-22)23-18-26(38-2)29(39-3)27(19-23)41-21/h18-22,25,28H,4-17H2,1-3H3/t21-,25+,28+/m1/s1
InChIKeyInChI1.06 YQIADJASNGMGCE-ZNFSXRAMSA-N