Bufotalin

Catalog Number	ACM471954-2
CAS Number	471-95-4
Structure
Synonyms	Bufotaline
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 Weight	444.6
Molecular Formula	C26H36O6
Canonical SMILES	CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=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
InChI Key	VOZHMAYHYHEWBW-NVOOAVKYSA-N
Purity	98%+(HPLC)
Appearance	White powder
Storage	Store at 4 °C, sealed, away from light (valid for 2 years under this condition).
Complexity	878
Exact Mass	444.25118886
Heavy Atom Count	32
Isomeric 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
Monoisotopic Mass	444.25118886
Topological Polar Surface Area	93.1Ų

Custom Q&A

What is the chemical formula of Bufotaline?

The chemical formula of Bufotaline is C26H36O6.

What is the molecular weight of Bufotaline?

The molecular weight of Bufotaline is 444.56.

What is the solubility of Bufotaline in various solvents?

Bufotaline is soluble in DMF, DMSO, and ethanol at a concentration of 30 mg/ml.

What is the boiling point of Bufotaline?

The boiling point of Bufotaline is approximately 474.53°C.

What is the storage temperature recommended for Bufotaline?

Bufotaline should be stored at -20°C.

What is the hazard classification of Bufotaline?

Bufotaline is classified as a deadly poison with RIDADR 3172, Hazard Class 6.1(a), and PackingGroup II.

What is the main usage of Bufotaline?

Bufotaline is a component of Bufo bufo gargarizans and acts as an anti-tumor agent.

What is the chemical property of Bufotaline?

Bufotaline is described as a crystalline genin.

What is the ChEBI definition of Bufotaline?

Bufotaline is a steroid lactone functionally related to a bufanolide.

What is the predicted pka value of Bufotaline?

The predicted pka value of Bufotaline is 14.44 ± 0.70.

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