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16-Anhydro Digitalin

CAT: 0804-HY-N12749-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N12749-01Size:1 mg
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Description
16-Anhydro Digitalin (compound 11) is a cardiac glycoside with a 16-dehydroisosyringyl aglycone structure[1].
CAS Number
7044-34-0
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/16-anhydro-digitalin.html
Solubility
10 mM in DMSO
Smiles
O[C@@]12[C@@]3([H])[C@@](CC[C@@]1(C(C(CO4)=CC4=O)=CC2)C)([H])[C@@]5([C@](C[C@H](CC5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)CO)OC)O)([H])CC3)C
Molecular Formula
C36H54O13
Molecular Weight
694.81
References & Citations
[1]Liu R, Su B, Huang F, Ru M, Zhang H, Qin Z, Li Y, Zhu K. Identification and analysis of cardiac glycosides in Loranthaceae parasites Taxillus chinensis (DC.) Danser and Scurrula parasitica Linn. and their host Nerium indicum Mill. J Pharm Biomed Anal. 2019 Sep 10;174:450-459.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

16-Anhydro Digitalin

ZDSODPJBPQPOSB-KWSNVAPDSA-N has been reported in Adenium obesum with data available.

CAS Number7044-34-0
PubChem CID14585055
IUPAC Name3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular FormulaC36H54O13
Molecular Weight694.8
XLogP0.8
Topological Polar Surface Area194
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count49
Formal Charge0
Complexity1320
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC=C5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C36H54O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h9,13,17,19-20,22-24,26-33,37,39-43H,5-8,10-12,14-16H2,1-4H3/t17-,19-,20+,22+,23-,24-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1
InChIKey
ZDSODPJBPQPOSB-KWSNVAPDSA-N
Chemical Structure
2D Structure
2D structure of 16-Anhydro Digitalin
CAS: 7044-34-0
CID: 14585055
Formula: C36H54O13
MW: 694.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight694.8
XLogP30.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass694.35644177
Monoisotopic Mass694.35644177
Topological Polar Surface Area194 Ų
Heavy Atom Count49
Formal Charge0
Complexity1320
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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