CAS 9046-40-6|(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|(2S,3R,4S,5R...

General Information

Structure

Molecular Formula

C₁₈H₂₆O₁₉

Molecular Mass

546.38764

Exact Mass

546.10682861

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

Acid pKa

2.5917594

H Acceptors

H Donor

LogD (pH = 5.5)

-12.595904

LogD (pH = 7.4)

-15.878933

Log P

-5.5133867

Molar Refractivity

100.3522

Polarizability

42.934612

Polar Surface Area

319.89

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

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

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

Synonyms

Pectic acidPectatePoly(1,4-α-D-galacturonate)α-D-Polygalacturonic acid

Names and Identifiers

Registration numbers

Chemspider ID

PubChem CID

CAS Number

Wikipedia Title