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Red-CLA

CAT: 0013-GTR19245173-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19245173-01Size:100 mg
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Description
Red-CLA is a biochemical reagent that can be used as a biomaterial for life science related research and as a sulfonylation reagent for organic synthesis and drug discovery.
CAS Number
886840-56-8
Field of Research
Immunology & Inflammation
Smiles
CC1=NC2=CNC (C3=CC=C (OCCCC (NCCNS (=O) (C4=CC (C5=C6C=C7CCCN8CCCC (C6=[O+]C9=C%10CCCN%11CCCC (C=C59) =C%10%11) =C78) =C (S (=O) ([O-]) =O) C=C4) =O) =O) C=C3) =CN2C1=O
Molecular Formula
C50H51N7O9S2
Molecular Weight
958.11
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Red-CLA
CAS Number886840-56-8
PubChem CID135927355
IUPAC Name4-[2-[4-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]butanoylamino]ethylsulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate
Molecular FormulaC50H51N7O9S2
Molecular Weight958.1
XLogP4.5
Topological Polar Surface Area224
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Heavy Atom Count68
Formal Charge0
Complexity2210
SMILES
CC1=C(N2C=C(N=CC2=N1)C3=CC=C(C=C3)OCCCC(=O)NCCNS(=O)(=O)C4=CC(=C(C=C4)S(=O)(=O)[O-])C5=C6C=C7CCC[N+]8=C7C(=C6OC9=C5C=C1CCCN2C1=C9CCC2)CCC8)O
InChI
InChI=1S/C50H51N7O9S2/c1-30-50(59)57-29-41(52-28-43(57)54-30)31-12-14-34(15-13-31)65-24-6-11-44(58)51-18-19-53-67(60,61)35-16-17-42(68(62,63)64)38(27-35)45-39-25-32-7-2-20-55-22-4-9-36(46(32)55)48(39)66-49-37-10-5-23-56-21-3-8-33(47(37)56)26-40(45)49/h12-17,25-29,53H,2-11,18-24H2,1H3,(H2-,51,52,58,59,62,63,64)
InChIKey
USCHMYZSZWGIDF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Red-CLA
CAS: 886840-56-8
CID: 135927355
Formula: C50H51N7O9S2
MW: 958.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight958.1
XLogP34.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Exact Mass957.31896858
Monoisotopic Mass957.31896858
Topological Polar Surface Area224 Ų
Heavy Atom Count68
Formal Charge0
Complexity2210
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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