Hellebrigenin 3-acetate supplier

Name
3β-Acetoxy-5,14-dihydroxy-19-oxo-5β-bufa-20,22-dienolide
EINECS
CAS No. 4064-09-9
Density 1.31g/cm³
Solubility
Melting Point
Formula C₂₆H₃₄O₇
Boiling Point 619.3°Cat760mmHg
Molecular Weight 458.60
Flash Point 206.3°C
Transport Information
Appearance
Safety A poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors.
Risk Codes
Molecular Structure
Hazard Symbols A poison.
Synonyms 3-O-acetylhellebrigenin;hellebrigenin-3-acetate;
PSA 114.04000
LogP 3.10660

Hellebrigenin 3-acetate Chemical Properties

Product Name: Hellebrigenin 3-acetate (CAS NO.4064-09-9)

Molecular Formula: C₂₆H₃₄O₇
Molecular Weight: 458.60g/mol
Mol File: 4064-09-9.mol
Boiling point: 619.3 °C at 760 mmHg
Flash Point: 206.3 °C
Density: 1.31 g/cm³
Surface Tension: 59 dyne/cm
Enthalpy of Vaporization: 105.25 kJ/mol
Vapour Pressure: 6.26E-18 mmHg at 25°C
XLogP3-AA: 1.8
H-Bond Donor: 2
H-Bond Acceptor: 7
Structure Descriptors of Hellebrigenin 3-acetate (CAS NO.4064-09-9):
IUPAC Name: [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Canonical SMILES: CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3CCC2(C1)O)O)C5=COC(=O)C=C5)C)C=O
Isomeric SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=COC(=O)C=C5)C)C=O
InChI: InChI=1S/C26H34O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3/t18-,19+,20-,21+,23+,24-,25-,26-/m0/s1
InChIKey: VIOBLZMEZRNYRR-XDFZRXKSSA-N

Hellebrigenin 3-acetate Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LD50	intravenous	64ug/kg (0.064mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 99, Pg. 395, 1950.

Hellebrigenin 3-acetate Safety Profile

A poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors.

Hellebrigenin 3-acetate Specification

Hellebrigenin 3-acetate , its CAS NO. is 4064-09-9, the synonyms are 19-Oxo-3-beta,5,14-trihydroxy-5-beta-bufa-20,22-dienolide-3-acetate ; 4-18-00-03180 (Beilstein Handbook Reference) ; BRN 0065090 ; NSC 106676 ; 5-beta-Bufa-20,22-dienolide, 3-beta,5,14-trihydroxy-19-oxo-, 3-acetate ; 5beta-Bufa-20,22-dienolide, 3beta,5,14-trihydroxy-19-oxo-,
3-acetate (8CI) ; Bufa-20,22-dienolide, 3-(acetyloxy)-5,14-dihydroxy-19-oxo-, (3-beta,5-beta)- (9CI) .

Product Name

3β-Acetoxy-5,14-dihydroxy-19-oxo-5β-bufa-20,22-dienolide

Hellebrigenin 3-acetate Chemical Properties

Hellebrigenin 3-acetate Toxicity Data With Reference

Hellebrigenin 3-acetate Safety Profile

Hellebrigenin 3-acetate Specification

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