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Chemical structure of Neriifolin

GC61628

Neriifolin

Also known as 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Neriifolin, a CNS-penetrating cardiac glycoside, is an inhibitor of the Na+, K+-ATPase

ChemicalCAS466-07-9MW534.68FormulaC30H46O8
CAS number
466-07-9
Molecular weight
534.68
Formula
C30H46O8
Solubility
DMSO ： 100 mg/mL (187·03 mM; Need ultrasonic)
InChIKey
VPUNMTHWNSJUOG-VZCPFXLZSA-N
Catalogue number
GC61628
Brand
GLPBIO
Computed properties PubChem CID 276293 · XLogP 2.1 · TPSA 115 Ų · H-bond donors 3
XLogP
2.1
TPSA
115 Ų
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
4
Heavy atoms
38

SMILES CC1C(C(C(C(O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O

Computed descriptors from PubChem (CID 276293), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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