J1R

(1R,19R) cobalt tetradehydrocorrin

Created:2014-06-19
Last modified:  2014-12-03

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Chemical Details

Formal Charge1
Atom Count79
Chiral Atom Count2
Bond Count86
Aromatic Bond Count5
2D diagram of J1R

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Chemical Component Summary

Name(1R,19R) cobalt tetradehydrocorrin
FormulaC33 H37 Co N4 O4
Molecular Weight612.604
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC1=C(C)[C]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co+]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C]28C)C)C(=C4C)CCC(O)=O
SMILESOpenEye OEToolkits1.7.6CC1=C(C2(C3(C(=C(C4=[N]3[Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C
Canonical SMILESCACTVS3.385 CC1=C(C)[C@@]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co+]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C@]28C)C)C(=C4C)CCC(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC1=C([C@@]2([C@]3(C(=C(C4=[N]3[Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C
InChIInChI1.03 InChI=1S/C33H38N4O4.Co/c1-16-20(5)32(7)33(8)21(6)17(2)27(37-33)14-25-19(4)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)18(3)24(34-28)13-26(16)36-32;/h13-15H,9-12H2,1-8H3,(H3,34,35,36,37,38,39,40,41);/q;+2/p-1/t32-,33-;/m1./s1
InChIKeyInChI1.03 DBXMOQHUTDEXAY-ZNBLAKOKSA-M

Related Resource References

Resource NameReference
PubChem 169490979