CAS 82867-73-0|Mannotriose-di-(N-acetyl-D-glucosamine), tris(galactosyl-N-acetyl-D-glucosaminyl)|N-[4-({5-[(4-{[3,5-bis({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethy...

General Information

Structure

Molecular Formula

C₇₆H₁₂₇N₅O₅₆

Molecular Mass

2006.82148

Exact Mass

2005.72436781

Charge

InChI

InChI=1S/C76H127N5O56/c1-18(93)77-23(6-82)39(99)58(24(98)7-83)129-67-35(78-19(2)94)45(105)62(32(15-91)123-67)134-74-57(117)64(44(104)34(128-74)17-118-75-65(52(112)43(103)28(11-87)122-75)136-69-37(80-21(4)96)47(107)60(30(13-89)125-69)132-72-54(114)50(110)41(101)26(9-85)120-72)135-76-66(137-70-38(81-22(5)97)48(108)61(31(14-90)126-70)133-73-55(115)51(111)42(102)27(10-86)121-73)56(116)63(33(16-92)127-76)130-68-36(79-20(3)95)46(106)59(29(12-88)124-68)131-71-53(113)49(109)40(100)25(8-84)119-71/h6,23-76,83-92,98-117H,7-17H2,1-5H3,(H,77,93)(H,78,94)(H,79,95)(H,80,96)(H,81,97)

InChIKey

JGFOSCCAWJEWHH-UHFFFAOYSA-N

Canonic Smiles

O=CC(C(C(C(CO)O)OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(COC2OC(CO)C(C(C2OC2OC(CO)C(C(C2NC(=O)C)O)OC2OC(CO)C(C(C2O)O)O)O)O)C(C(C1O)OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1O)O)O)O)OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1O)O)O)O)O)NC(=O)C

Isomeric Smiles

CC(=O)NC1C(C(C(OC1OC1C(OC(C(C1O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)NC(=O)C)OC1C(C(OC(C1O)OC1C(OC(C(C1O)NC(=O)C)OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)COC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)NC(=O)C)O)CO)CO)OC1C(C(C(C(O1)CO)O)O)O)O

Calculated Properties

JChem

Acid pKa

11.126544

H Acceptors

H Donor

LogD (pH = 5.5)

-22.716894

LogD (pH = 7.4)

-22.716969

Log P

-22.716892

Molar Refractivity

416.9851

Polarizability

174.61906

Polar Surface Area

954.07

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Mannotriose-di-(N-acetyl-D-glucosamine), tris(galactosyl-N-acetyl-D-glucosaminyl)Asialo, galactosylated, triantennary N-glycan[Gal-GlcNAc]3-Man3-GlcNAc2NA3 Glycan

IUPAC name

N-[4-({5-[(4-{[3,5-bis({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy})-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,5-dihydroxyoxan-2-yl)oxy]-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide

IUPAC Traditional name

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers