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Basic Information
CAS No.: 124-99-2
Name: scillaren A
Molecular Structure:
Molecular Structure of 124-99-2 (scillaren A)
Formula: C36H52 O13
Molecular Weight: 692.801
Synonyms: Bufa-4,20,22-trienolide,3b-[(6-deoxy-4-O-b-D-glucopyranosyl-a-L-mannopyranosyl)oxy]-14-hydroxy-(8CI); Scillaren A (6CI,7CI); NSC 7525; Transvaalin; a-L-Mannopyranoside, scillarenin-36-deoxy-4-O-b-D-glucopyranosyl-
Density: 1.44g/cm3
Melting Point: 184-186°; mp 208-211°; mp 230-240°; mp 270°
Boiling Point: 889.8°Cat760mmHg
Flash Point: 276.1°C
Hazard Symbols: T
Risk Codes: 25
Safety: Poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 208.74000
LogP: 0.83800
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Chemistry

Product Name: Scillaren A 
CAS Registry Number: 124-99-2 
Synonyms: 14-beta-Hydroxy-3-beta-scillobiosidobufa-4,20,22-trienolide ; 3-beta-Scillobiosido-14-beta-hydroxy-delta-4,20,22-bufatrienolid ; 3-beta-Scillobiosido-14-beta-hydroxy-delta-4,20,22-bufatrienolid [German] ; 4-18-00-01659 (Beilstein Handbook Reference) ; BRN 0076216 ; EINECS 204-721-3 ; Glucoproscillaridin A ; Mannopyranoside, scillarenin-3 6-deoxy-4-O-beta-D-glucopyranosyl-, alpha-L- ; NSC 7525 ; Scillaglykosid A ; Scillaglykosid A [German] ; Scillaren + rhamnose + glucose ; Scillaren + rhamnose + glucose [German] ; Scillaren A ; Transvaalin ; 3beta-((6-Deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-14-hydroxy-bufa-4,20,22-trienolide ; Bufa-4,20,22-trienolide, 3-beta-((6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-14-hydroxy- 
IUPAC Name: 5-[(3S,8R,9S,10R,13R,14S,17R)-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one 
Molecular Weight: 692.79028 [g/mol]
Molecular Formula: C36H52O13
XLogP3-AA: 0.3
H-Bond Donor: 7
H-Bond Acceptor: 13
Surface Tension: 73.5 dyne/cm
Density: 1.44 g/cm3
Flash Point: 276.1 °C
Enthalpy of Vaporization: 146.89 kJ/mol
Boiling Point: 889.8 °C at 760 mmHg
Following is the molecular structure of Scillaren A (CAS NO.124-99-2) is:

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 167ug/kg (0.167mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 111, Pg. 365, 1954.
cat LDLo oral 5200ug/kg (5.2mg/kg)   Farmacognosia. Vol. 13, Pg. 375, 1953.
cat LDLo unreported 146ug/kg (0.146mg/kg)   "Die Herzwirksamen Glykoside," Baumgarten, G., and W. Forster, Leipzig, Ger. Dem. Rep., VEB Georg Thieme, 1963Vol. -, Pg. 72, 1963.
guinea pig LDLo intravenous 353ug/kg (0.353mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 252, Pg. 314, 1966.
rat LD50 intravenous 15500ug/kg (15.5mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 848, 1961.

Safety Profile

Poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

Descriptors computed from structure, you can know some information about Scillaren A (CAS NO.124-99-2) :
Canonical SMILES: CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
Isomeric SMILES: CC1C(C(C(C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
InChI: InChI=1S/C36H52O13/c1-17-26(39)31(49-32-29(42)28(41)27(40)24(15-37)48-32)30(43)33(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17?,20-,21+,22-,23+,24?,26?,27?,28?,29?,30?,31?,32?,33?,34-,35+,36-/m0/s1
InChIKey: SANIPSLLLIEJOB-NCQVURFFSA-N