Analyte Name

Saikosaponin A

CAS Number

20736-09-8

Molecular Formula

C42 H68 O13

Molecular Weight

780.98

Accurate Mass

780.466

SMILES

C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3CCC4(C)C(CCC5(C)C4C=CC67OCC8(CCC(C)(C)CC68)[C@@H](O)CC57C)[C@]3(C)CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C42H68O13/c1-21-28(46)30(48)31(49)34(52-21)55-33-29(47)22(18-43)53-35(32(33)50)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23?,24?,25?,26+,27+,28-,29+,30+,31-,32-,33+,34+,35+,37?,38+,39?,40?,41?,42?/m1/s1

IUPAC

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

FRANCE

Product Format

Neat

API Family

Bupleurum Root

Analytical Method

Monograph only