(3beta,16alpha,21beta,22alpha)-22-(Acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->4)]-beta-D-glucopyranosiduronic acid

Base Information

• Chemical Name: (3beta,16alpha,21beta,22alpha)-22-(Acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->4)]-beta-D-glucopyranosiduronic acid
• CAS No.: 158800-84-1
• Molecular Formula: C55H86 O23
• DSSTox Substance ID: DTXSID401098476
• Wikidata: Q105004537

Synonyms:DTXSID401098476;(3beta,16alpha,21beta,22alpha)-22-(Acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->4)]-beta-D-glucopyranosiduronic acid;158800-84-1

Chemical Property of (3beta,16alpha,21beta,22alpha)-22-(Acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->4)]-beta-D-glucopyranosiduronic acid

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 15
• Exact Mass: 1114.55598899
• Heavy Atom Count: 78
• Complexity: 2270

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• Canonical SMILES: CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
• Isomeric SMILES: C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C

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