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

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

 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) .