Benzyl {1,31-bis[(2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-beta-D-galactopyranosyl)oxy]-16-[(3-{[3-({5-[(2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-beta-D-galactopyranosyl)oxy]pentanoyl}amino)propyl]amino}- 3-oxopropoxy)methyl]-5,11,21,27-tetraoxo-14,18-dioxa-6,10,22,26-tetraazahentriacontan-16-yl}carbamate（CAS号：1159408-63-5）

Benzyl {1,31-bis[(2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-beta-D-galactopyranosyl)oxy]-16-[(3-{[3-({5-[(2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-beta-D-galactopyranosyl)oxy]pentanoyl}amino)propyl]amino}- 3-oxopropoxy)methyl]-5,11,21,27-tetraoxo-14,18-dioxa-6,10,22,26-tetraazahentriacontan-16-yl}carbamate

基本信息

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CAS号

1159408-63-5

分子式

C87H134N10O38

分子量

1928.06 g/mol

化学分类

基础化工原料有机化学品羧酸类

基础化工原料有机化学品酯类

基础化工原料有机化学品醚类

基础化工原料有机化学品杂环化合物

医药化工医药中间体杂环中间体

精细化工产品染料和颜料有机染料

精细化工产品表面活性剂阴离子表面活性剂

实验室化学品科研化学品生化试剂

基本物理性质

沸点

1646.7±65.0 °C(Predicted)

密度

1.31±0.1 g/cm3(Predicted)

SMILES

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O1[C@H]([C@@H]([C@H]([C@H]([C@H]1COC(C)=O)OC(C)=O)OC(C)=O)NC(C)=O)OCCCCC(NCCCNC(CCOCC(COCCC(NCCCNC(CCCCO[C@H]1[C@H]([C@H]([C@H]([C@@H](COC(C)=O)O1)OC(C)=O)OC(C)=O)NC(C)=O)=O)=O)(COCCC(NCCCNC(CCCCO[C@H]1[C@@H]([C@H]([C@H]([C@@H](COC(C)=O)O1)OC(C)=O)OC(C)=O)NC(C)=O)=O)=O)NC(=O)OCC1C=CC=CC=1)=O)=O

InChI

1S/C87H134N10O38/c1-52(98)94-74-80(130-61(10)107)77(127-58(7)104)65(46-123-55(4)101)133-83(74)120-39-19-16-27-68(110)88-33-22-36-91-71(113)30-42-117-49-87(97-86(116)126-45-64-25-14-13-15-26-64,50-118-43-31-72(114)92-37-23-34-89-69(111)28-17-20-40-121-84-75(95-53(2)99)81(131-62(11)108)78(128-59(8)105)66(134-84)47-124-56(5)102)51-119-44-32-73(115)93-38-24-35-90-70(112)29-18-21-41-122-85-76(96-54(3)100)82(132-63(12)109)79(129-60(9)106)67(135-85)48-125-57(6)103/h13-15,25-26,65-67,74-85H,16-24,27-51H2,1-12H3,(H,88,110)(H,89,111)(H,90,112)(H,91,113)(H,92,114)(H,93,115)(H,94,98)(H,95,99)(H,96,100)(H,97,116)/t65-,66-,67-,74-,75-,76+,77+,78+,79+,80-,81-,82-,83-,84-,85-/m1/s1

InChIKey

JMCXVEFCNXSLCI-HPNNBKOSSA-N

LogP

-0.7318000000000133

pKa

10.55±0.46(Predicted)

拓扑极性表面积

620.0000000000001 Å²

氢键供体/受体

10 / 48

复杂度

3450

同义词与引用数据

英文

5-Oxa-2,9,13-triazaoctadecanoic acid, 8,14-dioxo-3,3-bis[[3-oxo-3-[[3-[[1-oxo-5-[[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-D-galactopyranosyl]oxy]pentyl]amino]propyl]amino]propoxy]methyl]-18-[[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-D-galactopyranosyl]oxy]-, phenylmethyl ester
Triantennary GalNac Ligand Building block
Triantennary GalNAc Ligand
5-?Oxa-?2,?9,?13-?triazaoctadecanoic acid, 8,?14-?dioxo-?3,?3-?bis[[3-?oxo-?3-?[[3-?[[1-?oxo-?5-?[[3,?4,?6-?tri-?O-?acetyl-?2-?(acetylamino)?-?2-?deoxy-?β-?D-?galactopyranosyl]?oxy]?pentyl]?amino]?propyl]?amino]?propoxy]?methyl]?-?18-?[[3,?4,?6-?tri-?O-?acetyl-?2-?(acetylamino)?-?2-?deoxy-?β-?D-?galactopyranosyl]?oxy]?-?, phenylmethyl ester
Tri-GalNAc(OAc)3 Cbz
A-D-galactopyranosyl]oxy]-, phenylmethyl ester
[(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6