alpha-d-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-d-glucopyranuronosyl-, aluminum salt (3:1)
Basic information
- CAS
56271-77-3- Standard SMILES
CC12CC[C@](C)(C(=O)[O-])CC1C1=CC(=O)[C@@H]3C4(C)CCC(O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CCC3(C)[C@]1(C)CC2.[Al+3]- InChIKey
LQWRKUUNIYSHFL-MKKGFZMDSA-M- Molecular formula
- C42H61AlO16+2
- Average molar mass
- 848.9 g/mol
- Monoisotopic mass
- 848.3774993
Names & identifiers
- Preferred name
- alpha-d-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-d-glucopyranuronosyl-, aluminum salt (3:1)
- IUPAC
- aluminum (2S,6aR,6aS,8aR)-10-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
Names & synonyms
EINECS 260-085-756271-77-3alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-, aluminum salt (3:1)RefChem:111182260-085-7
Database identifiers
- CAS
56271-77-3- PubChem CID
- 3085103
- EC Number
- 260-085-7
Properties
Computed structural properties
- Topological polar surface area
- 270 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 6
- Heavy atoms
- 59
- Formal charge
- 2
- Complexity
- 1,730
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