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23604-99-1

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Basic Information
CAS No.: 23604-99-1
Name: SCILLIRUBROSIDE
Molecular Structure:
Molecular Structure of 23604-99-1 (SCILLIRUBROSIDE)
Formula: C30H42 O10
Molecular Weight: 562.72
Synonyms: Scillirubroside(8CI)
Density: 1.43g/cm3
Boiling Point: 769°Cat760mmHg
Flash Point: 249.5°C
Hazard Symbols: A poison.
Safety: A poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 170.05000
LogP: 1.10110
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Chemistry

Molecule structure of Scillirubroside (CAS NO.23604-99-1) :

IUPAC Name: 5-[(3S,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one 
Molecular Weight: 562.64848 g/mol
Molecular Formula: C30H42O10 
Density: 1.43 g/cm3 
Boiling Point: 769 °C at 760 mmHg 
Flash Point: 249.5 °C
Index of Refraction: 1.648
Molar Refractivity: 142.39 cm3
Molar Volume: 390.9 cm3
Polarizability: 56.44×10-24 cm3
Surface Tension: 74.1 dyne/cm
Enthalpy of Vaporization: 127.67 kJ/mol
Vapour Pressure: 2.65E-27 mmHg at 25 °C
XLogP3-AA: 0.1
H-Bond Donor: 6
H-Bond Acceptor :10
Rotatable Bond Count: 4
Exact Mass: 562.277798
MonoIsotopic Mass: 562.277798
Topological Polar Surface Area: 166
Heavy Atom Count: 40
Complexity: 1130
Defined Atom StereoCenter Count: 12
Canonical SMILES: CC12CCC3C4(CCC(C=C4CCC3(C1(CCC2C5=COC(=O)C=C5)O)O)OC6C(C(C(C(O6)CO)O)O)O)C
Isomeric SMILES: C[C@]12CC[C@@H]3[C@]4(CC[C@@H](C=C4CC[C@]3([C@]1(CC[C@@H]2C5=COC(=O)C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C
InChI: InChI=1S/C30H42O10/c1-27-9-6-18(39-26-25(35)24(34)23(33)20(14-31)40-26)13-17(27)5-11-29(36)21(27)8-10-28(2)19(7-12-30(28,29)37)16-3-4-22(32)38-15-16/h3-4,13,15,18-21,23-26,31,33-37H,5-12,14H2,1-2H3/t18-,19+,20+,21+,23+,24-,25+,26+,27-,28+,29-,30+/m0/s1
InChIKey of Scillirubroside (CAS NO.23604-99-1) : BJMUUWKMFHDGQB-CZQKLFHBSA-N

Toxicity Data With Reference

1.    

ivn-cat LDLo:163 µg/kg

     JMCMAR    Journal of Medicinal Chemistry. 13 (1970),1029.

Safety Profile

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

Specification

 Scillirubroside (CAS NO.23604-99-1) is also called BRN 1277856 ; Bufa-4,20,22-trienolide, 3-(beta-D-glucopyranosyloxy)-8,14-dihydroxy-, (3-beta)- (9CI) .