aluminium(3+) ion calcium 6-carboxy-4,7-dihydroxy-5-methyl-9,10-dioxo-3-{[(2R,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-1,2-bis(olate) 6-carboxy-4,7-dihydroxy-5-methyl-9,10-dioxo-3-{[(2S,3R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-1,2-bis(olate) trihydrate hydroxide

• ChemBase ID: 295405
• Molecular Formular: C44H46AlCaO32
• Molecular Mass: 1153.876378
• Monoisotopic Mass: 1153.14134892
• SMILES: Cc1c2c(cc(c1C(=O)O)O)C(=O)c1c(c(c(c(c1[O-])[O-])O[C@H]1[C@@H]([C@@H](C(C(O1)CO)O)O)O)O)C2=O.Cc1c2c(cc(c1C(=O)O)O)C(=O)c1c(c(c(c(c1[O-])[O-])O[C@@H]1[C@H]([C@H](C(C(O1)CO)O)O)O)O)C2=O.O.O.O.[OH-].[AlH3+3].[Ca+2]
• Canonical SMILES: OCC1O[C@@H](Oc2c(O)c3c(c(c2[O-])[O-])C(=O)c2c(C3=O)c(C)c(c(c2)O)C(=O)O)[C@@H]([C@@H](C1O)O)O.OCC1O[C@H](Oc2c(O)c3c(c(c2[O-])[O-])C(=O)c2c(C3=O)c(C)c(c(c2)O)C(=O)O)[C@H]([C@H](C1O)O)O.O.O.O.[OH-].[AlH3+3].[Ca+2]
• InChI: InChI=1S/2C22H20O14.Al.Ca.4H2O/c2*1-4-8-5(2-6(24)9(4)21(33)34)12(25)10-11(14(8)27)16(29)20(18(31)15(10)28)36-22-19(32)17(30)13(26)7(3-23)35-22;;;;;;/h2*2,7,13,17,19,22-24,26,28-32H,3H2,1H3,(H,33,34);;;4*1H2/q;;+3;+2;;;;/p-5/t2*7?,13?,17-,19-,22+;;;;;;/m10....../s1
• InChIKey: VJSGYWWZERKXOY-NJKFWAEASA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion calcium 6-carboxy-4,7-dihydroxy-5-methyl-9,10-dioxo-3-{[(2R,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-1,2-bis(olate) 6-carboxy-4,7-dihydroxy-5-methyl-9,10-dioxo-3-{[(2S,3R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-1,2-bis(olate) trihydrate hydroxide
• IUPAC Traditional name: aluminium(3+) ion calcium 6-carboxy-4,7-dihydroxy-5-methyl-9,10-dioxo-3-{[(2R,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-1,2-bis(olate) 6-carboxy-4,7-dihydroxy-5-methyl-9,10-dioxo-3-{[(2S,3R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-1,2-bis(olate) trihydrate hydroxide
• Synonyms: Carmine; C.I. 75470; 胭脂红

Database IDs

• CAS Number: 1390-65-4
• EC Number: 215-724-4
• MDL Number: MFCD00167028
• Merck Index: 141843
• PubChem SID: 180680936
• PubChem CID: 73995034

CALCULATED PROPERTIES

• H Acceptors: 14
• H Donor: 7
• LogD (pH = 5.5): -1.8356383
• LogD (pH = 7.4): -2.3424647
• Log P: 1.2538157
• Molar Refractivity: 136.5979 cm^3
• Polarizability: 43.97795 Å^3
• Polar Surface Area: 257.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 2.2166126

PROPERTIES

Safety Information

• RTECS: FH8891000
• TSCA Listed: 否