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K-Strophanthin-?

CAT: 0931-T124653-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T124653-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
560-53-2
Target
Others
Related Pathways
Others
Bioactivity
K-Strophanthin-? is a useful organic compound for research related to life sciences. The catalog number is T124653 and the CAS number is 560-53-2.
Smiles
[H][C@@]12CC[C@]3(O)C[C@H](CC[C@]3(C=O)C1CC[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)OC1CC(OC)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)O1
Molecular Formula
C36H54O14
Molecular Weight
710.814
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

K-strophanthin-beta

K-Strophanthin-beta is a steroid aldehyde and a cardenolide glycoside.

CAS Number560-53-2
PubChem CID20055294
IUPAC Name(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Molecular FormulaC36H54O14
Molecular Weight710.8
XLogP-0.8
Topological Polar Surface Area211
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count50
Formal Charge0
Complexity1330
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C36H54O14/c1-18-31(50-32-30(42)29(41)28(40)25(15-37)49-32)24(45-3)13-27(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-12-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h12,17-18,20-25,27-32,37,40-44H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34+,35+,36+/m1/s1
InChIKey
FHIREUBIEIPPMC-SADZTDHOSA-N
Chemical Structure
2D Structure
2D structure of K-strophanthin-beta
CAS: 560-53-2
CID: 20055294
Formula: C36H54O14
MW: 710.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight710.8
XLogP3-0.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass710.35135639
Monoisotopic Mass710.35135639
Topological Polar Surface Area211 Ų
Heavy Atom Count50
Formal Charge0
Complexity1330
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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