SIR

COBALT SIROHYDROCHLORIN

Created: 2010-11-04
Last modified:  2024-09-09

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Chemical Details

Formal Charge2
Atom Count107
Chiral Atom Count8
Bond Count114
Aromatic Bond Count5
2D diagram of SIR
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Chemical Component Summary

NameCOBALT SIROHYDROCHLORIN
Systematic Name (OpenEye OEToolkits)n/a
FormulaC42 H44 Co N4 O16
Molecular Weight919.749
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs14.52O=C(O)CC1=C(CCC(=O)O)c2cc3c(CCC(=O)O)c(CC(=O)O)c4cc5[n+]6c(cc7[n+]8=C(C=C1n2[Co+2]68n43)C(CCC(=O)O)C7(C)CC(=O)O)C(CCC(=O)O)C5(C)CC(=O)O
SMILESCACTVS3.385C[C]1(CC(O)=O)[CH](CCC(O)=O)C2=[N+]3C1=CC4=[N+]5C(=Cc6n7c(C=C8[N](C(=C2)C(=C8CCC(O)=O)CC(O)=O)[Co++]357)c(CCC(O)=O)c6CC(O)=O)[C](C)(CC(O)=O)[CH]4CCC(O)=O
SMILESOpenEye OEToolkits2.0.7CC1(c2cc3c(c(c4n3[Co+2]56[n+]2c(cc7[n+]5c(cc8n6c(c4)c(c8CC(=O)O)CCC(=O)O)C(C7(C)CC(=O)O)CCC(=O)O)C1CCC(=O)O)CCC(=O)O)CC(=O)O)CC(=O)O
Canonical SMILESCACTVS3.385 C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=[N@@+]3C1=CC4=[N@@+]5C(=Cc6n7c(C=C8[N@](C(=C2)C(=C8CCC(O)=O)CC(O)=O)[Co@@++]357)c(CCC(O)=O)c6CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@]1(c2cc3c(c(c4n3[Co+2]56[n+]2c(cc7[n+]5c(cc8n6c(c4)c(c8CC(=O)O)CCC(=O)O)[C@H]([C@]7(C)CC(=O)O)CCC(=O)O)[C@H]1CCC(=O)O)CCC(=O)O)CC(=O)O)CC(=O)O
InChIInChI1.06 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;+6/p-2/t23-,24-,41+,42+;/m1./s1
InChIKeyInChI1.06 OLKORPGWPQXDAV-QIISWYHFSA-L