(2S,3R,4S,5R)-6-{[(2S,3R,4R,5R)-2-carboxy-6-{[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase ID: 128842
• Molecular Formular: C18H26O19
• Molecular Mass: 546.38764
• Monoisotopic Mass: 546.10682861
• SMILES: O=C(O)[C@H]1OC(O[C@@H]2[C@H](O)[C@@H](O)C(O[C@@H]2C(=O)O)O[C@H]2[C@H](O[C@H](O)[C@H](O)[C@H]2O)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O
• Canonical SMILES: OC(=O)[C@H]1OC(O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)C(=O)O)[C@@H]([C@H]([C@H]1OC1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16-,17?,18?/m0/s1
• InChIKey: LCLHHZYHLXDRQG-ZNKJPWOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R)-6-{[(2S,3R,4R,5R)-2-carboxy-6-{[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC Traditional name: (2S,3R,4S,5R)-6-{[(2S,3R,4R,5R)-2-carboxy-6-{[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• Synonyms: Pectate; Poly(1,4-α-D-galacturonate); α-D-Polygalacturonic acid; Pectic acid

Database IDs

• CAS Number: 9046-40-6
• PubChem SID: 162223146
• PubChem CID: 439239
• Chemspider ID: 388376
• Wikipedia Title: Pectic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.5917594
• H Acceptors: 19
• H Donor: 11
• LogD (pH = 5.5): -12.595904
• LogD (pH = 7.4): -15.878933
• Log P: -5.5133867
• Molar Refractivity: 100.3522 cm^3
• Polarizability: 42.934612 Å^3
• Polar Surface Area: 319.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false