CAS: 220114-28-3 - Theasaponin E1

Formula:C₅₉H₉₀O₂₇

InChI:InChI=1S/C59H90O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1

InChI key:InChIKey=WWVKOCDDDWJQLC-MWQJAWBESA-N

SMILES:O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3OC4OCC(O)C(O)C4O)C2OC5OC(CO)C(O)C(O)C5O)CCC6(C)C1CCC7(C)C6CC=C8C9CC(C)(C)C(OC(=O)C(=CC)C)C(OC(=O)C)C9(CO)C(O)CC87C

Synonyms:
β-D-Glucopyranosiduronic acid, (3β,4α,16α,21β,22α)-22-(acetyloxy)-16,28-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-23-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-
(3β,4α,16α,21β,22α)-22-(Acetyloxy)-16,28-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-23-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid
β-D-Glucopyranosiduronic acid, (3β,4α,16α,21β,22α)-22-(acetyloxy)-16,28-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-23-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-
Theasaponin E1