beta-D-Glucopyranosiduronic acid, (3beta,22beta)-22-hydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-
Basic information
- CAS
82793-02-0- Standard SMILES
CC1(C)C[C@@H]2C3=CCC4[C@@]5(C)CCC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](O)C1- InChIKey
PPWWANBMWAQXLQ-FZARMGOESA-N- Molecular formula
- C42H68O13
- Average molar mass
- 781 g/mol
- Monoisotopic mass
- 780.46599222
Names & identifiers
- Preferred name
- beta-D-Glucopyranosiduronic acid, (3beta,22beta)-22-hydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-
- IUPAC
- (2S,3S,4S,5R,6R)-6-[[(6aR,6bS,8aR,9S,12aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Names & synonyms
82793-02-0beta-D-Glucopyranosiduronic acid, (3beta,22beta)-22-hydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-DTXSID70100289222-Hydroxyolean-12-en-3-yl 2-O-hexopyranosylhexopyranosiduronic acid(5xi,9xi)-22alpha-Hydroxy-18alpha-olean-12-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosiduronic acid
Database identifiers
- CAS
82793-02-0- PubChem CID
- 158253
- DTXSID
DTXSID701002892
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 216 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 6
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,500
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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