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Calcium ionophore V

CAT: 0024-sc-239465Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-239465Size:25 mg
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CAS Number
160563-01-9

Chemical Information

Calcium ionophore V
CAS Number160563-01-9
PubChem CID4614858
IUPAC NameN-octadecyl-2-[2-[19-[2-[2-(octadecylamino)-2-oxoethoxy]acetyl]-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicos-10-yl]-2-oxoethoxy]acetamide
Molecular FormulaC58H112N4O11
Molecular Weight1041.5
XLogP14.4
Topological Polar Surface Area163
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count42
Heavy Atom Count73
Formal Charge0
Complexity1140
SMILES
CCCCCCCCCCCCCCCCCCNC(=O)COCC(=O)N1CCOCCOCCN(CCOCCOCCOCC1)C(=O)COCC(=O)NCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C58H112N4O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-59-55(63)51-72-53-57(65)61-37-41-67-45-46-68-42-38-62(40-44-70-48-50-71-49-47-69-43-39-61)58(66)54-73-52-56(64)60-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-54H2,1-2H3,(H,59,63)(H,60,64)
InChIKey
LKKJODPUVIMZGC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Calcium ionophore V
CAS: 160563-01-9
CID: 4614858
Formula: C58H112N4O11
MW: 1041.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1041.5
XLogP314.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count42
Exact Mass1040.83276040
Monoisotopic Mass1040.83276040
Topological Polar Surface Area163 Ų
Heavy Atom Count73
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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