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SC 4453

CAT: 0931-T34554-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T34554-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
59712-21-9
Target
Others, ATPase
Related Pathways
Others, Membrane transporter/Ion channel
Bioactivity
SC 4453 is a digoxin analog and a cardiac glycoside derivative.
Smiles
CC1OC(CC(O)C1O)OC1C(C)OC(CC1O)OC1C(C)OC(CC1O)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(CCC32O)c2ccnnc2)C1
Molecular Formula
C41H64N2O12
Molecular Weight
776.965
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

SC 4453

semisynthetic digoxin-like cpd with 17 beta-pyridazine instead of 17 beta-lactone structure; structure

CAS Number59712-21-9
PubChem CID162888
IUPAC Name6-[6-[6-[(12,14-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyloxane-3,4-diol
Molecular FormulaC41H64N2O12
Molecular Weight777.0
XLogP1.3
Topological Polar Surface Area203
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count55
Formal Charge0
Complexity1330
SMILES
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CN=NC=C8)O)C)O)C)C)C)O)O
InChI
InChI=1S/C41H64N2O12/c1-20-36(48)29(44)16-34(50-20)54-38-22(3)52-35(18-31(38)46)55-37-21(2)51-33(17-30(37)45)53-25-8-11-39(4)24(14-25)6-7-27-28(39)15-32(47)40(5)26(9-12-41(27,40)49)23-10-13-42-43-19-23/h10,13,19-22,24-38,44-49H,6-9,11-12,14-18H2,1-5H3
InChIKey
OUDJBXKBCFRTRI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SC 4453
CAS: 59712-21-9
CID: 162888
Formula: C41H64N2O12
MW: 777.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight777.0
XLogP31.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass776.44592548
Monoisotopic Mass776.44592548
Topological Polar Surface Area203 Ų
Heavy Atom Count55
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count21
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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