(3beta,4beta,21beta,22beta)-21,22,23-Trihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronic acid

Base Information

• Chemical Name: (3beta,4beta,21beta,22beta)-21,22,23-Trihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronic acid
• CAS No.: 168288-04-8
• Molecular Formula: C42H68 O15
• DSSTox Substance ID: DTXSID201110296
• Wikidata: Q105266129

Synonyms:DTXSID201110296;(3beta,4beta,21beta,22beta)-21,22,23-Trihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronic acid;168288-04-8

Chemical Property of (3beta,4beta,21beta,22beta)-21,22,23-Trihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronic acid

Chemical Property:

• XLogP3: 2.3
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 7
• Exact Mass: 812.45582146
• Heavy Atom Count: 57
• Complexity: 1560

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• Canonical SMILES: CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C
• Isomeric SMILES: C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O)O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O

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