F0X

cobalt-sirohydrochlorin

Created:2020-03-11
Last modified:  2021-01-13

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Chemical Details

Formal Charge2
Atom Count107
Chiral Atom Count4
Bond Count114
Aromatic Bond Count5
2D diagram of F0X

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Chemical Component Summary

Namecobalt-sirohydrochlorin
FormulaC42 H44 Co N4 O16
Molecular Weight919.749
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[C]1(CC(O)=O)[CH](CCC(O)=O)C2=NC1=Cc3n4[Co++][N]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3CC(O)=O)C(=C6CC(O)=O)CCC(O)=O)[CH](CCC(O)=O)[C](C)(CC(O)=O)C5=C2
SMILESOpenEye OEToolkits2.0.7CC1(C(C2=[N]3C1=Cc4c(c(c5n4[Co+2]36[N]7=C(C=C8N6C(=C2)C(C8CCC(=O)O)(C)CC(=O)O)C(=C(C7=C5)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O
Canonical SMILESCACTVS3.385 C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=NC1=Cc3n4[Co++][N@@]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3CC(O)=O)C(=C6CC(O)=O)CCC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)C5=C2
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@]1([C@@H](C2=[N]3C1=Cc4c(c(c5n4[Co+2]36[N]7=C(C=C8N6C(=C2)[C@@]([C@@H]8CCC(=O)O)(C)CC(=O)O)C(=C(C7=C5)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O
InChIInChI1.03 InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+4/p-2/t23-,24-,41+,42+;/m1./s1
InChIKeyInChI1.03 RDAZHPPNZOKNBE-QIISWYHFSA-L