3-O-α-L-rhaMnopyranosyl-(1-2)-β-D-xylopyranosyl-(1-3)-β-D-glucopyranoside

CAS	313054-32-9
Structure
Synonyms	Deacetyl ophiopojaponin A
IUPAC Name	2-[4-Hydroxy-6-(hydroxymethyl)-2-[(1R,4S,6R,8S,9S,12S,13R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular Weight	913.05
Molecular Formula	C46H72O18
Canonical SMILES	CC1CC[C@@]2(C([C@]3([C@@H](O2)CC4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1
InChI	InChI=1S/C44H70O17/c1-19-8-13-43(55-17-19)21(3)44(53)29(61-43)15-26-24-7-6-22-14-23(9-11-41(22,4)25(24)10-12-42(26,44)5)57-40-37(60-39-34(51)32(49)30(47)20(2)56-39)35(52)36(28(16-45)58-40)59-38-33(50)31(48)27(46)18-54-38/h6,19-21,23-40,45-53H,7-18H2,1-5H3/t19?,20?,21?,23?,24-,25+,26?,27?,28?,29+,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41+,42+,43-,44-/m1/s1
InChI Key	MXFOMMHAIRXMFQ-GFPHCQTESA-N
Purity	98%
Density	1.42±0.1 g/ml
pKa	12.78±0.70
Appearance	Powder