Thevetin

Molecule structure of Thevetin (CAS NO.11018-93-2) :

IUPAC Name: 3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-3-[(2S,3R,4R,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 
Molecular Weight: 858.96264 g/mol
Molecular Formula: C₄₂H₆₆O₁₈ 
Density: 1.46 g/cm³ 
Boiling Point: 1008 °C at 760 mmHg 
Flash Point: 298.1 °C
Index of Refraction: 1.624
Molar Refractivity: 207.32 cm³
Molar Volume: 586.7 cm³
Polarizability: 82.18×10^-24 cm³
Surface Tension: 75.5 dyne/cm
Enthalpy of Vaporization: 166.67 kJ/mol
XLogP3: -1.6
H-Bond Donor: 9
H-Bond Acceptor: 18
Rotatable Bond Count: 10
Exact Mass: 858.424915
MonoIsotopic Mass: 858.424915
Topological Polar Surface Area: 273
Heavy Atom Count: 60
Complexity: 1570
Defined Atom StereoCenter Count: 22
Undefined Atom StereoCenter Count: 1
Canonical SMILES: CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)
OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
Isomeric SMILES: C[C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
InChIKey: GZVMBXDQUQRICT-TZNWHQCUSA-N
EINECS of Thevetin (CAS NO.11018-93-2) : 234-249-3

Poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating fumes.

 Thevetin (CAS NO.11018-93-2) is also called Thevetine .