UBK

(2~{R},5~{S},12~{S})-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15-dimethyl-12-thiophen-2-yl-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:2023-02-01
Last modified:  2023-04-26

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Chemical Details

Formal Charge0
Atom Count88
Chiral Atom Count3
Bond Count92
Aromatic Bond Count17
2D diagram of UBK
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Chemical Component Summary

Name(2~{R},5~{S},12~{S})-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15-dimethyl-12-thiophen-2-yl-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~{S})-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15-dimethyl-12-thiophen-2-yl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
FormulaC35 H41 N3 O8 S
Molecular Weight663.78
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](NC(=O)C(C)(C)NC(=O)COc4cccc2c4)c5sccc5)cc1OC
SMILESOpenEye OEToolkits2.0.7CC1(C(=O)NC(C(=O)N2CCCCC2C(=O)OC(c3cccc(c3)OCC(=O)N1)CCc4ccc(c(c4)OC)OC)c5cccs5)C
Canonical SMILESCACTVS3.385 COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)C(C)(C)NC(=O)COc4cccc2c4)c5sccc5)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)N1)CCc4ccc(c(c4)OC)OC)c5cccs5)C
InChIInChI1.06 InChI=1S/C35H41N3O8S/c1-35(2)34(42)36-31(29-12-8-18-47-29)32(40)38-17-6-5-11-25(38)33(41)46-26(15-13-22-14-16-27(43-3)28(19-22)44-4)23-9-7-10-24(20-23)45-21-30(39)37-35/h7-10,12,14,16,18-20,25-26,31H,5-6,11,13,15,17,21H2,1-4H3,(H,36,42)(H,37,39)/t25-,26+,31+/m0/s1
InChIKeyInChI1.06 UGPRMAAAPBGSML-ADRXYBOHSA-N

Related Resource References

Resource NameReference
PubChem 168007531