RefChem:111182

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

Also Known As: EINECS 260-085-7|C42H62O16.1/3Al|C42-H62-O16.1/3Al|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)|260-085-7|a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-b-D-glucopyranuronosyl-, aluminumsalt (3:1)|a-D-Glucopyranosiduronic acid,(3b,20b)-20-carboxy-11-Oxo-30-norolean-12-en-3-yl 2-o-b-D-glucopyranuronosyl-,aluminumsalt(3:1)|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

Molecular Formula	C42H61AlO16+2
Molecular Weight	848.3775 g/mol
LogP	0.5301
Topological Polar Surface Area	269.87 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	14
Rotatable Bonds	7
Exact Mass	848.3775
Monoisotopic Mass	848.3775
Heavy Atoms	59
Complexity	1738.4572

Chemical Identifiers

CAS Number	56271-77-3
SMILES	C[C@@]1(CCC2(CC[C@@]3(C(=CC(=O)[C@H]4C3(CC[C@@H]5C4(CCC(C5(C)C)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)C(=O)O)O)O)O)C)C)C2C1)C)C)C(=O)[O-].[Al+3]