3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylic acid amine

• ChemBase ID: 110487
• Molecular Formular: C22H23NO13
• Molecular Mass: 509.41692
• Monoisotopic Mass: 509.1169398
• SMILES: N.Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O
• Canonical SMILES: OCC1OC(C(C(C1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O.N
• InChI: InChI=1S/C22H20O13.H3N/c1-4-8-5(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;/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34);1H3
• InChIKey: ZZIWOCHGTXHIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylic acid amine
• IUPAC Traditional name: carmine amine
• Synonyms: CARMINATE, AMMONIUM

Database IDs

• PubChem SID: 162106426
• PubChem CID: 44135790

CALCULATED PROPERTIES

• Acid pKa: 2.2163415
• H Acceptors: 13
• H Donor: 9
• LogD (pH = 5.5): -2.0285447
• LogD (pH = 7.4): -2.8462205
• Log P: 1.0681282
• Molar Refractivity: 114.490295 cm^3
• Polarizability: 43.73635 Å^3
• Polar Surface Area: 242.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05215220

MP Biomedicals Rare Chemical collection