Compound Summary for: CID 25244471

Molecular Formula: C55H70MgN4O6   Molecular Weight: 907.4725   InChIKey: NSMUHPMZFPKNMZ-IOBBVUIDSA-M
Compound Information
CID 25244471
Create Date: 2009-05-14
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 907.4725 [g/mol]
Molecular FormulaC55H70MgN4O6
H-Bond Donor0
H-Bond Acceptor10
Rotatable Bond Count23
Exact Mass906.514578
MonoIsotopic Mass906.514578
Topological Polar Surface Area114
Heavy Atom Count66
Formal Charge0
Complexity2180
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
InChIInChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51?;/m1./s1
InChIKeyNSMUHPMZFPKNMZ-IOBBVUIDSA-M
Canonical SMILESCCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C=O.[Mg+2]
Isomeric SMILESCCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(C4=O)C(=O)OC)C)C=O.[Mg+2]
Old Version Substance Information