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Basic Information
CAS No.: 11018-93-2
Name: Thevetin
Molecular Structure:
Molecular Structure of 11018-93-2 (Thevetin)
Formula: C42H66 O18
Molecular Weight: 859.08
Synonyms: Cardanolide,thevetin deriv.; Theventin
Density: 1.46g/cm3
Melting Point: 192 °C
Boiling Point: 1008°C at 760 mmHg
Flash Point: 298.1°C
Safety: Poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 272.98000
LogP: -1.24140
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Chemistry

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

Toxicity Data With Reference

1.    

ivn-cat LDLo:843 µg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 19 (1969),657.
2.    

ivn-gpg LDLo:3560 µg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 17 (1967),1258.
3.    

ivn-pgn LDLo:1400 µg/kg

     AIPTAK    Archives Internationales de Pharmacodynamie et de Therapie. 126 (1960),412.

Safety Profile

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

Specification

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