Molecule structure of Digitalum verum (CAS NO.752-61-4):

IUPAC Name: 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-Dihydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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: 712.82144 g/mol
Molecular Formula: C₃₆H₅₆O₁₄ 
Density: 1.42 g/cm³ 
Boiling Point: 889.4 °C at 760 mmHg 
Flash Point: 273.6 °C
Index of Refraction: 1.615
Molar Refractivity: 175.11 cm³
Molar Volume: 501.2 cm³
Polarizability: 69.42×10^-24 cm³
Surface Tension: 70.4 dyne/cm
Enthalpy of Vaporization: 146.83 kJ/mol
XLogP3: -0.3
H-Bond Donor: 7
H-Bond Acceptor: 14
Rotatable Bond Count: 7
Exact Mass: 712.367007
MonoIsotopic Mass: 712.367007
Topological Polar Surface Area: 214
Heavy Atom Count: 50
Complexity: 1300
Defined Atom StereoCenter Count: 19
Canonical SMILES: CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C)O)OC)OC7C(C(C(C(O7)CO)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(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O[C@H]7
[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI: InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1
InChIKey: CKNOLMVLQUPVMU-YMMLYESFSA-N
EINECS of Digitalum verum (CAS NO.752-61-4): 212-036-6

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

 Digitalum verum (CAS NO.752-61-4) is also named as Digitalin ; Digitalin (glycoside) ; Digitalinum verum ; Gitoxigenin-glucodigitalosid ; Glucostrospeside ; UNII-F1T8QT9U8B ; UNII-Q15ECE254B .