S8N

(2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone

Created:2020-11-11
Last modified:  2021-04-21

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Chemical Details

Formal Charge0
Atom Count100
Chiral Atom Count3
Bond Count104
Aromatic Bond Count12
2D diagram of S8N
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Chemical Component Summary

Name(2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
Systematic Name (OpenEye OEToolkits)(2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
FormulaC38 H51 N3 O8
Molecular Weight677.827
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](NC(=O)C(C)(C)N(C)C(=O)COc4cccc2c4)C5CCCCC5)cc1OC
SMILESOpenEye OEToolkits2.0.7CC1(C(=O)NC(C(=O)N2CCCCC2C(=O)OC(c3cccc(c3)OCC(=O)N1C)CCc4ccc(c(c4)OC)OC)C5CCCCC5)C
Canonical SMILESCACTVS3.385 COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)C(C)(C)N(C)C(=O)COc4cccc2c4)C5CCCCC5)cc1OC
Canonical SMILESOpenEye OEToolkits2.0.7 CC1(C(=O)N[C@@H](C(=O)N2CCCC[C@H]2C(=O)O[C@@H](c3cccc(c3)OCC(=O)N1C)CCc4ccc(c(c4)OC)OC)C5CCCCC5)C
InChIInChI1.03 InChI=1S/C38H51N3O8/c1-38(2)37(45)39-34(26-12-7-6-8-13-26)35(43)41-21-10-9-16-29(41)36(44)49-30(19-17-25-18-20-31(46-4)32(22-25)47-5)27-14-11-15-28(23-27)48-24-33(42)40(38)3/h11,14-15,18,20,22-23,26,29-30,34H,6-10,12-13,16-17,19,21,24H2,1-5H3,(H,39,45)/t29-,30+,34+/m0/s1
InChIKeyInChI1.03 NZPKRKKGZFFBRG-YIQDYSAESA-N

Related Resource References

Resource NameReference
PubChem 155899143