Timosaponin A-III

Catalog	BBC41059794
CAS	41059-79-4
Structure
Synonyms	[(25S)-5β-Spirostan-3β-yl]2-O-(β-D-glucopyranosyl)-β-D-galactopyranoside
IUPAC Name	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight	740.92
Molecular Formula	C39H64O13
Canonical SMILES	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@]18CCC(CO8)C
InChI	InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18?,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1
InChI Key	MMTWXUQMLQGAPC-HRSJJQGESA-N
Boiling Point	862.8±65.0 °C
Melting Point	317-322 °C
Purity	98%
Density	1.36±0.1 g/ml
Appearance	Powder
pKa	12.85±0.70