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Digoxigenin bisdigitoxoside

CAT: 0931-T86212-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T86212-01Size:1 mg
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CAS Number
5297-05-2
Target
Others, NR4A
Related Pathways
Endocrinology/Hormones, Others
Bioactivity
Digoxigenin bisdigitoxoside (Bisdigoxigenin) is a digoxigenin metabolite with anticancer activity and cytotoxicity.
Smiles
O[C@@]12[C@@](C)([C@H](CC1)C3=CC(=O)OC3)[C@H](O)C[C@]4([C@]2(CC[C@]5([C@]4(C)CC[C@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)C5)[H])[H])[H]
Molecular Formula
C35H54O11
Molecular Weight
650.8
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Digoxigenin bisdigitoxoside

Digoxigenin bisdigitoxoside is a cardenolide glycoside.

CAS Number5297-05-2
PubChem CID92999
IUPAC Name3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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
Molecular FormulaC35H54O11
Molecular Weight650.8
XLogP1.2
Topological Polar Surface Area164
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count46
Formal Charge0
Complexity1200
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)C)C)O)O
InChI
InChI=1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24+,25+,26+,27-,29+,30+,31-,32-,33+,34+,35+/m1/s1
InChIKey
NTSBMKIZRSBFTA-AIDOXSFESA-N
Chemical Structure
2D Structure
2D structure of Digoxigenin bisdigitoxoside
CAS: 5297-05-2
CID: 92999
Formula: C35H54O11
MW: 650.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight650.8
XLogP31.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass650.36661253
Monoisotopic Mass650.36661253
Topological Polar Surface Area164 Ų
Heavy Atom Count46
Formal Charge0
Complexity1200
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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