N-{5-[(3-acetamido-5-{[3-acetamido-5-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)...

General Information

Structure

Molecular Formula

C₄₈H₈₀N₆O₃₁

Molecular Mass

1237.1704

Exact Mass

1236.48679981

Charge

InChI

InChI=1S/C48H80N6O31/c1-13(61)49-25-33(69)38(20(8-56)75-43(25)74)81-45-27(51-15(3)63)35(71)40(22(10-58)77-45)83-47-29(53-17(5)65)37(73)42(24(12-60)79-47)85-48-30(54-18(6)66)36(72)41(23(11-59)80-48)84-46-28(52-16(4)64)34(70)39(21(9-57)78-46)82-44-26(50-14(2)62)32(68)31(67)19(7-55)76-44/h19-48,55-60,67-74H,7-12H2,1-6H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,65)(H,54,66)

InChIKey

GVTXKCFKWGVHBK-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(OC2C(CO)OC(C(C2O)NC(=O)C)OC2C(CO)OC(C(C2O)NC(=O)C)O)C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1NC(=O)C)O)O)O)NC(=O)C

Isomeric Smiles

CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6NC(=O)C)C(O)C5NC(=O)C)C(O)C4NC(=O)C)C(O)C3NC(=O)C)C(O)C2NC(=O)C)C1O

Calculated Properties

JChem

Acid pKa

11.235392

H Acceptors

H Donor

LogD (pH = 5.5)

-13.51493

LogD (pH = 7.4)

-13.514987

Log P

-13.514929

Molar Refractivity

264.5977

Polarizability

109.712906

Polar Surface Area

559.35

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

N-{5-[(3-acetamido-5-{[3-acetamido-5-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl}acetamide

IUPAC name

Synonyms

NAGOS-6N-Acetylgalactosamino-hexamer

Names and Identifiers

Registration numbers

PubChem SID

162105823

PubChem CID

4432630

Registration numbers

Properties

Safety Information