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Chemical structure of Hellebrin

GC18701

Hellebrin

Also known as 3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Hellebrin is a cardiac glycoside that potently inhibits the Na+/K+-ATPase by binding to it and blocking its non-canonical function as a receptor for cardiac glycosides

ChemicalCAS13289-18-4MW724.8FormulaC36H52O15
CAS number
13289-18-4
Molecular weight
724.8
Formula
C36H52O15
Solubility
Water： 4 mg/ml
InChIKey
DCSLTSSPIJWEJN-UHFFFAOYSA-N
Catalogue number
GC18701
Brand
GLPBIO
Computed properties PubChem CID 417553 · XLogP -1.7 · TPSA 242 Ų · H-bond donors 8
XLogP
-1.7
TPSA
242 Ų
H-bond donors
8
H-bond acceptors
15
Rotatable bonds
7
Heavy atoms
51

SMILES CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)OC7C(C(C(C(O7)CO)O)O)O

Computed descriptors from PubChem (CID 417553), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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