aluminium(3+) ion calcium bis(3,6,8-trihydroxy-1-methyl-5-oxido-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylate) trihydrate hydroxide

• ChemBase ID: 295425
• Molecular Formular: C44H46AlCaO30
• Molecular Mass: 1121.877578
• Monoisotopic Mass: 1121.15151968
• SMILES: Cc1c2c(cc(c1C(=O)[O-])O)C(=O)c1c(c(c(c(c1[O-])O)[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C2=O.Cc1c2c(cc(c1C(=O)[O-])O)C(=O)c1c(c(c(c(c1[O-])O)[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C2=O.O.O.O.[OH-].[AlH3+3].[Ca+2]
• Canonical SMILES: OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c2c(c(c1O)[O-])C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)[O-].OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c2c(c(c1O)[O-])C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)[O-].O.O.O.[OH-].[AlH3+3].[Ca+2]
• InChI: InChI=1S/2C22H20O13.Al.Ca.4H2O/c2*1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21;;;;;;/h2*2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34);;;4*1H2/q;;+3;+2;;;;/p-5/t2*7-,14-,19+,20-,21-;;;;;;/m11....../s1
• InChIKey: LKLFEXHJCKYXIF-YWNQXZAMSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion calcium bis(3,6,8-trihydroxy-1-methyl-5-oxido-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylate) trihydrate hydroxide
• IUPAC Traditional name: aluminium(3+) ion calcium bis(3,6,8-trihydroxy-1-methyl-5-oxido-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylate) trihydrate hydroxide
• Synonyms: Aluminum Carmine; 胭脂红铝

Database IDs

• CAS Number: 1328-60-5
• MDL Number: MFCD00167027
• PubChem SID: 180680956
• PubChem CID: 73995039

CALCULATED PROPERTIES

• Acid pKa: 2.2163413
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -2.0292575
• LogD (pH = 7.4): -2.8731656
• Log P: 1.0681282
• Molar Refractivity: 135.8777 cm^3
• Polarizability: 43.380585 Å^3
• Polar Surface Area: 248.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否