RUBIADINPRIMVEROSIDE

Molecule structure of Rubiadin-primveroside (CAS NO.26388-47-6) :

IUPAC Name: 1-hydroxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione 
Molecular Weight: 548.49272 g/mol
Molecular Formula: C₂₆H₂₈O₁₃ 
Density: 1.69 g/cm³ 
Boiling Point: 894.5 °C at 760 mmHg 
Flash Point: 301.8 °C
Index of Refraction: 1.72
Molar Refractivity: 127.87 cm³
Molar Volume: 323.7 cm³
Polarizability: 50.69×10^-24 cm³
Surface Tension: 103.8 dyne/cm 
Enthalpy of Vaporization: 136.22 kJ/mol
Vapour Pressure: 2.19E-34 mmHg at 25 °C
XLogP3-AA: -0.8
H-Bond Donor: 7
H-Bond Acceptor: 13
Rotatable Bond Count: 5
Tautomer Count: 5
Exact Mass: 548.152991
MonoIsotopic Mass: 548.152991
Topological Polar Surface Area: 213
Heavy Atom Count: 39
Complexity: 901
Defined Atom StereoCenter Count: 9
Canonical SMILES: CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O
Isomeric SMILES: CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O
InChI: InChI=1S/C26H28O13/c1-9-14(6-12-16(17(9)28)19(30)11-5-3-2-4-10(11)18(12)29)38-26-24(35)22(33)21(32)15(39-26)8-37-25-23(34)20(31)13(27)7-36-25/h2-6,13,15,20-28,31-35H,7-8H2,1H3/t13-,15-,20+,21-,22+,23-,24-,25+,26-/m1/s1
InChIKey of Rubiadin-primveroside (CAS NO.26388-47-6) : MICKPSHQKPCYJH-WFLOGZPDSA-N

Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.

 Rubiadin-primveroside (CAS NO.26388-47-6) is also called 1-Hydroxy-2-methyl-3-((6-O-beta,D-xylopyranosyl-beta-D-
glucopyranosyl)oxy)-9,10-anthracenedione ; 4-17-00-03463 (Beilstein Handbook Reference) ; BRN 0071982 ; Rubiadinprimeveroside ; beta-D-4-Hydroxy-3-methyl-2-anthraquinonyl 6-O-beta-D-xylopyranosylglucopyranoside ; 9,10-Anthracenedione, 1-hydroxy-2-methyl-3-((6-O-beta,D-xylopyranosyl-beta-D-glucopyranosyl)oxy)- ; Glucopyranoside, 4-hydroxy-3-methyl-2-anthraquinonyl 6-O-beta-D-xylopyranosyl-, beta-D- .