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U-78517F

CAT: 0931-T70947-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T70947-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
133681-84-2
Target
Others
Related Pathways
Others
Bioactivity
U-78517F is a potent inhibitor of lipid peroxidation.
Smiles
Cl.Cl.Cc1c(C)c2OC(C)(CN3CCN(CC3)c3cc(nc(n3)N3CCCC3)N3CCCC3)CCc2c(C)c1O
Molecular Formula
C30H46Cl2N6O2
Molecular Weight
593.638
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

U 78517F

iron-catalyzed lipid peroxidation inhibitor; structure given in first source; RN given is for diHCl

CAS Number133681-84-2
PubChem CID107656
IUPAC Name2-[[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol;dihydrochloride
Molecular FormulaC30H46Cl2N6O2
Molecular Weight593.6
Topological Polar Surface Area68.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity783
SMILES
CC1=C(C2=C(CCC(O2)(C)CN3CCN(CC3)C4=NC(=NC(=C4)N5CCCC5)N6CCCC6)C(=C1O)C)C.Cl.Cl
InChI
InChI=1S/C30H44N6O2.2ClH/c1-21-22(2)28-24(23(3)27(21)37)9-10-30(4,38-28)20-33-15-17-35(18-16-33)26-19-25(34-11-5-6-12-34)31-29(32-26)36-13-7-8-14-36;;/h19,37H,5-18,20H2,1-4H3;2*1H
InChIKey
KJGXSMZHYBXPIS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of U 78517F
CAS: 133681-84-2
CID: 107656
Formula: C30H46Cl2N6O2
MW: 593.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight593.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass592.3059301
Monoisotopic Mass592.3059301
Topological Polar Surface Area68.2 Ų
Heavy Atom Count40
Formal Charge0
Complexity783
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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