N-[(2S,3S,4S,5R,6S)-2-{[(2S,3S,4R,5R,6S)-5-acetamido-6-{[(2S,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxa...

General Information

Structure

Molecular Formula

C₃₄H₄₇N₃O₁₈

Molecular Mass

785.74628

Exact Mass

785.28546168

Charge

InChI

InChI=1S/C34H47N3O18/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-24(36-14(3)42)28(47)30(20(10-39)52-32)55-34-25(37-15(4)43)29(48)31(21(11-40)53-34)54-33-23(35-13(2)41)27(46)26(45)19(9-38)51-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t19-,20-,21-,23-,24+,25+,26-,27-,28+,29+,30+,31+,32+,33-,34-/m0/s1

InChIKey

BNYGKUQXGBVTRE-JWEWQUBASA-N

Canonic Smiles

OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1NC(=O)C)O)O)O)NC(=O)C

Isomeric Smiles

CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@H](CO)O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](Oc3ccc4c(C)cc(=O)oc4c3)[C@H](NC(=O)C)[C@H]2O)[C@H](NC(=O)C)[C@H]1O

Calculated Properties

JChem

Acid pKa

11.607191

H Acceptors

H Donor

LogD (pH = 5.5)

-4.894656

LogD (pH = 7.4)

-4.89468

Log P

-4.894656

Molar Refractivity

178.0864

Polarizability

72.24753

Polar Surface Area

310.59

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.02

LOG S

-1.98

Solubility (Water)

8.29e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

N-[(2S,3S,4S,5R,6S)-2-{[(2S,3S,4R,5R,6S)-5-acetamido-6-{[(2S,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

IUPAC Traditional name

@methylumbelliferyl chitotriose

Synonyms

Methylumbelliferyl Chitotriose

Names and Identifiers

Registration numbers

PubChem CID

46936938

PubChem SID

16096731446507843

Registration numbers

Properties