sodium 5,8-dihydroxy-3-methyl-1,4-dioxo-6,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl})-1,4-dihydronaphthalen-2-olate

• ChemBase ID: 184064
• Molecular Formular: C23H27NaO15S2
• Molecular Mass: 630.57125
• Monoisotopic Mass: 630.06890645
• SMILES: c12c(C(=O)C(=C(C1=O)C)[O-])c(c(c(c2O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O.[Na+]
• Canonical SMILES: OC[C@H]1O[C@@H](Sc2c(S[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)c(O)c3c(c2O)C(=O)C(=C(C3=O)[O-])C)[C@@H]([C@H]([C@@H]1O)O)O.[Na+]
• InChI: InChI=1S/C23H28O15S2.Na/c1-4-9(26)7-8(13(30)10(4)27)15(32)21(40-23-19(36)17(34)12(29)6(3-25)38-23)20(14(7)31)39-22-18(35)16(33)11(28)5(2-24)37-22;/h5-6,11-12,16-19,22-25,27-29,31-36H,2-3H2,1H3;/q;+1/p-1/t5-,6-,11-,12-,16+,17+,18-,19-,22+,23+;/m1./s1
• InChIKey: AAXICGGKJZJETL-JUQGSPBYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5,8-dihydroxy-3-methyl-1,4-dioxo-6,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl})-1,4-dihydronaphthalen-2-olate
• IUPAC Traditional name: sodium 5,8-dihydroxy-3-methyl-1,4-dioxo-6,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl})naphthalen-2-olate

Database IDs

• PubChem SID: 164239974
• PubChem CID: 23709628

CALCULATED PROPERTIES

• Acid pKa: 7.2352505
• H Acceptors: 15
• H Donor: 10
• LogD (pH = 5.5): -2.291223
• LogD (pH = 7.4): -2.6685357
• Log P: -2.2834876
• Molar Refractivity: 148.3438 cm^3
• Polarizability: 53.88951 Å^3
• Polar Surface Area: 277.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Rare Derivatives of Natural Compounds