RQK

(2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide

Created: 2020-10-20
Last modified:  2021-03-03

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count6
Bond Count64
Aromatic Bond Count0
2D diagram of RQK
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Chemical Component Summary

Name(2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide
Systematic Name (OpenEye OEToolkits)(2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide
FormulaC20 H29 N5 O9
Molecular Weight483.472
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH]1C[CH]2N(C1)C(=O)C(=C)NC(=O)[CH](C)N(O)C(=O)[CH]([CH](O)C(N)=O)N(C)C(=O)[CH](C)OC2=O
SMILESOpenEye OEToolkits2.0.7CC1CC2C(=O)OC(C(=O)N(C(C(=O)N(C(C(=O)NC(=C)C(=O)N2C1)C)O)C(C(=O)N)O)C)C
Canonical SMILESCACTVS3.385 C[C@H]1C[C@@H]2N(C1)C(=O)C(=C)NC(=O)[C@H](C)N(O)C(=O)[C@H]([C@@H](O)C(N)=O)N(C)C(=O)[C@H](C)OC2=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]1C[C@H]2C(=O)O[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)NC(=C)C(=O)N2C1)C)O)[C@H](C(=O)N)O)C)C
InChIInChI1.03 InChI=1S/C20H29N5O9/c1-8-6-12-20(32)34-11(4)18(30)23(5)13(14(26)15(21)27)19(31)25(33)10(3)16(28)22-9(2)17(29)24(12)7-8/h8,10-14,26,33H,2,6-7H2,1,3-5H3,(H2,21,27)(H,22,28)/t8-,10-,11-,12-,13-,14+/m0/s1
InChIKeyInChI1.03 OPGOHWRVFNUNKK-GBIYJBALSA-N

Related Resource References

Resource NameReference
PubChem 155803646