Product Name

  • Name

    3β-[(6-Deoxy-α-L-mannopyranosyl)oxy]-14-hydroxy-19-oxo-5α-card-20(22)-enolide

  • EINECS
  • CAS No. 58917-39-8
  • Density 1.36g/cm3
  • Solubility
  • Melting Point
  • Formula C29H42O9
  • Boiling Point 727.1°C at 760 mmHg
  • Molecular Weight 534.71
  • Flash Point 237.1°C
  • Transport Information
  • Appearance
  • Safety A poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors.
  • Risk Codes
  • Molecular Structure Molecular Structure of 58917-39-8 (3β-[(6-Deoxy-α-L-mannopyranosyl)oxy]-14-hydroxy-19-oxo-5α-card-20(22)-enolide)
  • Hazard Symbols A poison.
  • Synonyms Corotoxigenin-rhamnosid;Coronenecarboxylic acid;Coronencarbonsaeure;
  • PSA 142.75000
  • LogP 1.63510

Corotoxigenin-rhamnose Chemical Properties

Molecule structure of Corotoxigenin-rhamnose (CAS NO.58917-39-8):

IUPAC Name: (3S,5S,8R,9S,10R,13R,17R)-14-Hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde 
Molecular Weight: 534.63838 g/mol
Molecular Formula: C29H42O9 
Density: 1.36 g/cm3 
Boiling Point: 727.1 °C at 760 mmHg 
Flash Point: 237.1 °C
Index of Refraction: 1.607
Molar Refractivity: 135.38 cm3
Molar Volume: 391.7 cm3
Polarizability: 53.67×10-24 cm3
Surface Tension: 64.5 dyne/cm 
Enthalpy of Vaporization: 121.24 kJ/mol
Vapour Pressure: 2.08E-24 mmHg at 25 °C
XLogP3: 0.7
H-Bond Donor: 4
H-Bond Acceptor: 9
Rotatable Bond Count: 4
Exact Mass: 534.282883
MonoIsotopic Mass: 534.282883
Topological Polar Surface Area: 143
Heavy Atom Count: 38
Complexity: 999
Defined Atom StereoCenter Count: 12
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)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]4C@@H]3CC[C@]5(C4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)O)O
InChIKey: QITDIWRKOXBKAM-NRGHVDRHSA-N
Classification Code of Corotoxigenin-rhamnose (CAS NO.58917-39-8): Natural Product

Corotoxigenin-rhamnose Toxicity Data With Reference

1.    

ivn-cat LDLo:105 µg/kg

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

Corotoxigenin-rhamnose Safety Profile

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

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