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STING-IN-6

CAT: 0607-BA6270-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6270-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2305940-34-3
Form
A solid
Molecular Formula
C46H52N12O6
Molecular Weight
868.98
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Sting-IN-6
CAS Number2305940-34-3
PubChem CID138523782
IUPAC Name1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazole-5-carboxamide
Molecular FormulaC46H52N12O6
Molecular Weight869.0
XLogP4.5
Topological Polar Surface Area212
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Heavy Atom Count64
Formal Charge0
Complexity1830
SMILES
CCN1C(=CC(=N1)C)C(=O)N=C2N(C3=C(N2C/C(=C(\C)/CN4C5=C(C=C(C=C5OCC6=CC(=CC=C6)OC)C(=O)N)N(C4=NC(=O)C7=CC(=NN7CC)C)C)/C)C=CC(=C3)C(=O)N)C
InChI
InChI=1S/C46H52N12O6/c1-10-57-37(17-28(5)51-57)43(61)49-45-53(7)35-20-31(41(47)59)15-16-34(35)55(45)23-26(3)27(4)24-56-40-36(54(8)46(56)50-44(62)38-18-29(6)52-58(38)11-2)21-32(42(48)60)22-39(40)64-25-30-13-12-14-33(19-30)63-9/h12-22H,10-11,23-25H2,1-9H3,(H2,47,59)(H2,48,60)/b27-26+,49-45?,50-46?
InChIKey
DPZRWCJECJWXRN-LDNMNVMYSA-N
Chemical Structure
2D Structure
2D structure of Sting-IN-6
CAS: 2305940-34-3
CID: 138523782
Formula: C46H52N12O6
MW: 869.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight869.0
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Exact Mass868.41327743
Monoisotopic Mass868.41327743
Topological Polar Surface Area212 Ų
Heavy Atom Count64
Formal Charge0
Complexity1830
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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