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Nitrite ionophore I

CAT: 0024-sc-253194Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-253194Size:5 mg
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CAS Number
130549-56-3

Chemical Information

Cyanoaqua-cobyrinic acid heptakis(2-phenylethyl ester)
CAS Number130549-56-3
PubChem CID22836598
IUPAC Namecobalt(2+);2-phenylethyl 3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris[2-oxo-2-(2-phenylethoxy)ethyl]-3,13,17-tris[3-oxo-3-(2-phenylethoxy)propyl]-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate;cyanide;perchlorate;hydrate
Molecular FormulaC102H118ClCoN5O19
Molecular Weight1812.4
Topological Polar Surface Area332
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count25
Rotatable Bond Count46
Heavy Atom Count128
Formal Charge0
Complexity3690
SMILES
C/C/1=C/2\[C@@]([C@@H](/C(=C/C3=N/C(=C(\C4=NC([C@@H]([C@@]4(C)CCC(=O)OCCC5=CC=CC=C5)CC(=O)OCCC6=CC=CC=C6)[C@]7([C@@]([C@@H](C1=N7)CCC(=O)OCCC8=CC=CC=C8)(C)CC(=O)OCCC9=CC=CC=C9)C)/C)/[C@H](C3(C)C)CCC(=O)OCCC1=CC=CC=C1)/N2)CCC(=O)OCCC1=CC=CC=C1)(C)CC(=O)OCCC1=CC=CC=C1.[C-]#N.O.[O-]Cl(=O)(=O)=O.[Co+2]
InChI
InChI=1S/C101H116N4O14.CN.ClHO4.Co.H2O/c1-70-92-80(45-48-86(107)114-60-52-73-32-18-10-19-33-73)97(3,4)84(103-92)67-83-79(44-47-85(106)113-59-51-72-30-16-9-17-31-72)99(6,68-90(111)118-64-56-77-40-26-14-27-41-77)95(102-83)71(2)93-81(46-49-87(108)115-61-53-74-34-20-11-21-35-74)100(7,69-91(112)119-65-57-78-42-28-15-29-43-78)101(8,105-93)96-82(66-89(110)117-63-55-76-38-24-13-25-39-76)98(5,94(70)104-96)58-50-88(109)116-62-54-75-36-22-12-23-37-75;1-2;2-1(3,4)5;;/h9-43,67,79-82,96,102H,44-66,68-69H2,1-8H3;;(H,2,3,4,5);;1H2/q;-1;;+2;/p-1/b83-67-,92-70-,95-71-;;;;/t79-,80-,81-,82+,96?,98-,99+,100+,101+;;;;/m1..../s1
InChIKey
UONHCVYLDTWLAR-JXHUONGFSA-M
Chemical Structure
2D Structure
2D structure of Cyanoaqua-cobyrinic acid heptakis(2-phenylethyl ester)
CAS: 130549-56-3
CID: 22836598
Formula: C102H118ClCoN5O19
MW: 1812.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1812.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count25
Rotatable Bond Count46
Exact Mass1811.747503
Monoisotopic Mass1810.744148
Topological Polar Surface Area332 Ų
Heavy Atom Count128
Formal Charge0
Complexity3690
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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