Analyte Name

Sitoindoside II

CAS Number

53657-29-7

Molecular Formula

C53 H92 O7

Molecular Weight

841.293

Accurate Mass

840.684

SMILES

CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CCC5C4CC=C3C2)[C@H](C)CC[C@@H](CC)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h16-17,27,37-39,41-46,48-51,55-57H,8-15,18-26,28-36H2,1-7H3/b17-16-/t38-,39-,41+,42?,43-,44?,45?,46-,48-,49+,50-,51-,52+,53-/m1/s1

IUPAC

[(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat