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Bufotaline

CAT: 0013-GTR19159451-02Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19159451-02Size:200 mg
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Description
Bufotaline is a kind of poisonous secretions of toads.
CAS Number
471-95-4
Purity
>98% (HPLC)
Solubility
DMSO : ≥ 4.6 mg/mL; 10.35 mM
Smiles
CC (=O) OC1CC2 (C3CCC4CC (CCC4 (C3CCC2 (C1C5=COC (=O) C=C5) C) C) O) O
Molecular Formula
C26H36O6
Molecular Weight
444.56
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Bufotalin

Bufotalin is a steroid lactone. It is functionally related to a bufanolide.

CAS Number471-95-4
PubChem CID12302120
IUPAC Name[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Molecular FormulaC26H36O6
Molecular Weight444.6
XLogP2.5
Topological Polar Surface Area93.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity878
SMILES
CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)O)O
InChI
InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1
InChIKey
VOZHMAYHYHEWBW-NVOOAVKYSA-N
Chemical Structure
2D Structure
2D structure of Bufotalin
CAS: 471-95-4
CID: 12302120
Formula: C26H36O6
MW: 444.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.6
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass444.25118886
Monoisotopic Mass444.25118886
Topological Polar Surface Area93.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity878
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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