calcium 6-carboxy-1-{[({6-carboxy-4,7-dihydroxy-5-methyl-2-oxido-9,10-dioxo-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-1-yl}oxy)(hydroxy)alumanyl]oxy}-4,7-dihydroxy-5-methyl-9,10-dioxo-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-2-olate trihydrate

• ChemBase ID: 107588
• Molecular Formular: C44H43AlCaO30
• Molecular Mass: 1118.853758
• Monoisotopic Mass: 1118.12804459
• SMILES: O.O.O.[Ca+2].Cc1c2C(=O)c3c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([O-])c(O[Al](O)Oc4c([O-])c([C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c5c4C(=O)c4cc(O)c(C(=O)O)c(C)c4C5=O)c3C(=O)c2cc(O)c1C(=O)O
• Canonical SMILES: OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c([O-])c(O[Al](Oc2c([O-])c([C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)c(c3c2C(=O)c2cc(O)c(c(c2C3=O)C)C(=O)O)O)O)c2c(c1O)C(=O)c1c(C2=O)cc(c(c1C)C(=O)O)O.O.O.O.[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: calcium 6-carboxy-1-{[({6-carboxy-4,7-dihydroxy-5-methyl-2-oxido-9,10-dioxo-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-1-yl}oxy)(hydroxy)alumanyl]oxy}-4,7-dihydroxy-5-methyl-9,10-dioxo-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-2-olate trihydrate
• IUPAC Traditional name: calcium(2+) 6-carboxy-1-{[({6-carboxy-4,7-dihydroxy-5-methyl-2-oxido-9,10-dioxo-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-1-yl}oxy)(hydroxy)alumanyl]oxy}-4,7-dihydroxy-5-methyl-9,10-dioxo-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate trihydrate
• Synonyms: CARMINE NACARAT

Database IDs

• CAS Number: 1390-65-4
• PubChem SID: 162093667
• PubChem CID: 54716691

CALCULATED PROPERTIES

• Acid pKa: 1.9161651
• H Acceptors: 27
• H Donor: 15
• LogD (pH = 5.5): -7.282698
• LogD (pH = 7.4): -9.021521
• Log P: -0.9956
• Molar Refractivity: 250.217 cm^3
• Polarizability: 89.6126 Å^3
• Polar Surface Area: 488.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05204260

MP Biomedicals Rare Chemical collection