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11014-59-8

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Basic Information
CAS No.: 11014-59-8
Name: Lanatosides
Molecular Structure:
Molecular Structure of 11014-59-8 (Lanatosides)
Formula: C49H76O19
Molecular Weight: 969.1163
Synonyms: ABC lanatoside complex;Lanatoside;Lantoside;
Density: 1.39g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by intravenous route. Human systemic effects by ingestion: nausea and vomiting.
PSA: 268.05000
LogP: 1.64230
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Chemistry

Molecule structure of Lanatoside (CAS NO.11014-59-8) :

IUPAC Name: [(2R,3R,4S)-6-[(2R,3S,4S)-4-hydroxy-6-[(2R,3S,4S)-4-hydroxy-6-[[(3S,9S,10S,13R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate 
Molecular Weight: 969.11634 g/mol
Molecular Formula: C49H76O19 
Density: 1.39 g/cm3
Index of Refraction: 1.601
Molar Refractivity: 238.17 cm3
Molar Volume: 694.9 cm3
Polarizability: 94.42×10-24 cm3
Surface Tension: 67 dyne/cm
XLogP3: 1.8
H-Bond Donor: 7
H-Bond Acceptor: 19
Rotatable Bond Count: 12
Exact Mass: 968.49808
MonoIsotopic Mass: 968.49808
Topological Polar Surface Area: 268
Heavy Atom Count: 68
Complexity: 1840
Defined Atom StereoCenter Count: 18
Undefined Atom StereoCenter Count: 7
Canonical SMILES: CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O
Isomeric SMILES: C[C@@H]1[C@H]([C@H](CC(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CCC5
(C4CCC3C2)O)C6=CC(=O)OC6)C)C)O)OC7C[C@@H]([C@@H]([C@H](O7)C)OC8C[C@@H]([C@@H]([C@H](O8)C)OC9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)OC(=O)C)O
InChIKey of Lanatoside (CAS NO.11014-59-8) : YFGQJKBUXPKSAW-ZUDKKNPISA-N

Toxicity Data With Reference

1.    

orl-man TDLo:240 µg/kg:GIT

     SAVEAB    Sammlung von Vergiftungsfaellen. 10 (1939),121A.
2.    

ivn-rat LDLo:12 mg/kg

     AEPPAE    Naunyn-Schmiedeberg’s Archiv fuer Experimentelle Pathologie und Pharmakologie. 177 (1934),60.
3.    

ivn-cat LDLo:343 mg/kg

     JPHAA3    Journal of the American Pharmaceutical Association. 27 (1938),761.

Safety Profile

Poison by intravenous route. Human systemic effects by ingestion: nausea and vomiting.

Specification

 Lanatoside (CAS NO.11014-59-8) is also called ABC lanatoside complex .