SWERTIANOLIN

Molecule structure of Swertianolin (CAS NO.23445-00-3) :

IUPAC Name: 5,8-dihydroxy-3-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 
Molecular Weight: 436.3662 g/mol
Molecular Formula: C₂₀H₂₀O₁₁ 
Density: 1.668 g/cm³
Boiling Point: 812.7 °C at 760 mmHg 
Flash Point: 290 °C
Index of Refraction: 1.705
Molar Refractivity: 101.68 cm³
Molar Volume: 261.5 cm³
Polarizability: 40.3×10^-24 cm³
Surface Tension: 90.4 dyne/cm 
Enthalpy of Vaporization: 123.87 kJ/mol
Vapour Pressure: 6.44E-28 mmHg at 25 °C
XLogP3-AA: 0.6
H-Bond Donor: 6
H-Bond Acceptor: 11
Rotatable Bond Count: 4
Tautomer Count: 9
Exact Mass: 436.100561
MonoIsotopic Mass: 436.100561
Topological Polar Surface Area: 175
Heavy Atom Count: 31
Complexity: 647
Defined Atom StereoCenter Count: 5
Canonical SMILES: COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Isomeric SMILES: COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C20H20O11/c1-28-7-4-10-14(16(25)13-8(22)2-3-9(23)19(13)29-10)11(5-7)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1
InChIKey of Swertianolin (CAS NO.23445-00-3) : CYNUMZCJGCZYTD-DIKOWXHZSA-N

A poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.

 Swertianolin (CAS NO.23445-00-3) is also called 5,8-Dihydroxy-3-methoxyxanthone-1-O-glucoside ; CCRIS 5474 ; Ipuron ; 9H-Xanthen-9-one, 8-(beta-D-glucopyranosyloxy)-1,5-dihydroxy-3-methoxy- (9CI) ; Xanthen-9-one, 5,8-dihydroxy-1-(beta-D-glucopyranosyloxy)-3-methoxy- .