β-D-Glucopyranosiduronic acid, (3β,4α,15α,16α,21β,22α)-16-(acetyloxy)-15,28-dihydroxy-23-methoxy-21-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-22-(2-methyl-1-oxobutoxy)-23-oxoolean-12-en-3-yl 3-O-α-L-arabinopyranosyl-, methyl ester

CAS Registry Number®

288153-03-7

CAS Name

β-D-Glucopyranosiduronic acid, (3β,4α,15α,16α,21β,22α)-16-(acetyloxy)-15,28-dihydroxy-23-methoxy-21-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-22-(2-methyl-1-oxobutoxy)-23-oxoolean-12-en-3-yl 3-O-α-L-arabinopyranosyl-, methyl ester

Molecular Formula

C55H84O21

Molecular Mass

1081.24

Cite this Page

β-D-Glucopyranosiduronic acid, (3β,4α,15α,16α,21β,22α)-16-(acetyloxy)-15,28-dihydroxy-23-methoxy-21-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-22-(2-methyl-1-oxobutoxy)-23-oxoolean-12-en-3-yl 3-O-α-L-arabinopyranosyl-, methyl ester.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=288153-03-7 (retrieved 2024-11-22) (CAS RN: 288153-03-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C55H84O21/c1-14-25(3)44(64)75-42-43(76-45(65)26(4)15-2)55(24-56)29(22-50(42,6)7)28-16-17-31-51(8)20-19-33(53(10,49(67)69-13)32(51)18-21-52(31,9)54(28,11)40(63)41(55)71-27(5)57)72-48-37(62)38(36(61)39(74-48)46(66)68-12)73-47-35(60)34(59)30(58)23-70-47/h14,16,26,29-43,47-48,56,58-63H,15,17-24H2,1-13H3/b25-14-/t26?,29-,30-,31+,32+,33-,34-,35+,36-,37+,38-,39-,40-,41+,42-,43-,47-,48+,51+,52+,53-,54-,55-/m0/s1

InChIKey

InChIKey=LBDGMGWOJBVNFO-AIGPOAAISA-N

SMILES

C(O)[C@]12[C@](C=3[C@@](C)([C@@H](O)[C@H]1OC(C)=O)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](C(OC)=O)(C)[C@@H](O[C@H]6[C@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O)CO7)[C@H](O)[C@@H](C(OC)=O)O6)CC5)[H])[H])(CC(C)(C)[C@@H](OC(/C(=C\C)/C)=O)[C@@H]2OC(C(CC)C)=O)[H]

Canonical SMILES

O=C(OC1C(OC(=O)C(C)CC)C2(CO)C(OC(=O)C)C(O)C3(C(=CCC4C5(C)CCC(OC6OC(C(=O)OC)C(O)C(OC7OCC(O)C(O)C7O)C6O)C(C(=O)OC)(C)C5CCC43C)C2CC1(C)C)C)C(=CC)C

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,4α,15α,16α,21β,22α)-16-(acetyloxy)-15,28-dihydroxy-23-methoxy-21-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-22-(2-methyl-1-oxobutoxy)-23-oxoolean-12-en-3-yl 3-O-α-L-arabinopyranosyl-, methyl ester
  • TR-saponin C methyl ester

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