CAS 35890-38-1|α(2→6) Siallyllactose|(2S,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-...

General Information

Structure

Molecular Formula

C₂₃H₃₉NO₁₉

Molecular Mass

633.55106

Exact Mass

633.21162803

Charge

InChI

InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20?,21-,23-/m0/s1

InChIKey

CILYIEBUXJIHCO-METZQCMUSA-N

Canonic Smiles

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O

Isomeric Smiles

O=C(N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O)O[C@@H]1[C@H](OC(O)[C@H](O)[C@H]1O)CO)C(=O)O)C

Calculated Properties

JChem

Acid pKa

2.8378649

H Acceptors

H Donor

LogD (pH = 5.5)

-9.713415

LogD (pH = 7.4)

-10.596628

Log P

-7.105609

Molar Refractivity

128.608

Polarizability

53.884872

Polar Surface Area

335.08

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

α(2→6) SiallyllactoseN-ACETYLNEURAMINYL-α-(2→6)-LACTOSE

IUPAC Traditional name

(2S,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

IUPAC name

Names and Identifiers

Registration numbers

CAS Number

35890-38-1

PubChem SID

162091471

PubChem CID

9963744

Registration numbers

Properties

Product Information