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Isodonal

CAT: 0013-GTR19221907Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221907Size:5 mg
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Description
Isodonal exhibits potent inhibitory activity against K562 leukemia cells, with efficacy comparable to the chemotherapeutic agent cisplatin. This small molecule is a valuable research tool for in vitro anticancer studies, particularly in investigating mechanisms of cytotoxicity and potential chemotherapeutic strategies.
CAS Number
16964-56-0
Smiles
C (=O) [C@H]1[C@]2 ([C@]3 ([C@]4 (C[C@@H] (C[C@@H]3O) C (=C) C4=O) C (=O) OC2) [H]) [C@@H] (OC (C) =O) CCC1 (C) C
Molecular Formula
C22H28O7
Molecular Weight
404.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Isodonal

Isodonal has been reported in Isodon japonicus, Isodon angustifolius, and other organisms with data available.

CAS Number16964-56-0
PubChem CID14395549
IUPAC Name[(1S,1'S,3'R,5S,6S,7S,9S)-3'-formyl-7-hydroxy-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate
Molecular FormulaC22H28O7
Molecular Weight404.5
XLogP1.5
Topological Polar Surface Area107
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity814
SMILES
CC(=O)O[C@H]1CCC([C@H]([C@@]12COC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)C=O)(C)C
InChI
InChI=1S/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)28-10-22(17)15(9-23)20(3,4)6-5-16(22)29-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,21+,22+/m1/s1
InChIKey
ORDKVFHKMGUXSQ-MVVUPFSZSA-N
Chemical Structure
2D Structure
2D structure of Isodonal
CAS: 16964-56-0
CID: 14395549
Formula: C22H28O7
MW: 404.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.5
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass404.18350323
Monoisotopic Mass404.18350323
Topological Polar Surface Area107 Ų
Heavy Atom Count29
Formal Charge0
Complexity814
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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