sodium 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylate

• ChemBase ID: 107283
• Molecular Formular: C22H19NaO13
• Molecular Mass: 514.36823
• Monoisotopic Mass: 514.07233495
• SMILES: [Na+].Cc1c(C(=O)[O-])c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O
• 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-].[Na+]
• InChI: InChI=1S/C22H20O13.Na/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);/q;+1/p-1/t7-,14-,19+,20-,21+;/m1./s1
• InChIKey: WTQDFYCCGXPQPN-FJASXRKZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylate
• IUPAC Traditional name: potassium 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylate
• Synonyms: CARMINATE SODIUM SALT

Database IDs

• CAS Number: 64536-02-3
• PubChem SID: 162093191
• PubChem CID: 71299741

CALCULATED PROPERTIES

• Acid pKa: 2.2163415
• H Acceptors: 13
• H Donor: 8
• LogD (pH = 5.5): -2.0285447
• LogD (pH = 7.4): -2.8462205
• Log P: 1.0681282
• Molar Refractivity: 125.3274 cm^3
• Polarizability: 43.6408 Å^3
• Polar Surface Area: 245.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05203203

MP Biomedicals Rare Chemical collection