CAS 116883-09-1|TFLNH(a)|Trifucosyllacto-N-hexaose a|N-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-{[2-({[3-acetamido-6-(hydroxymethyl)-5-{[3,4,5...

基本信息

化学结构

分子式

C₅₈H₉₈N₂O₄₃

分子量

1511.38632

精确质量

1510.55432981

电荷

InChI

InChI=1S/C58H98N2O43/c1-13-27(71)34(78)39(83)53(89-13)98-46-23(11-66)95-52(26(60-17(5)68)48(46)101-58-50(38(82)32(76)21(9-64)93-58)103-55-41(85)36(80)29(73)15(3)91-55)102-49-33(77)24(96-57(43(49)87)97-44(19(70)7-62)30(74)18(69)6-61)12-88-51-25(59-16(4)67)47(100-54-40(84)35(79)28(72)14(2)90-54)45(22(10-65)94-51)99-56-42(86)37(81)31(75)20(8-63)92-56/h6,13-15,18-58,62-66,69-87H,7-12H2,1-5H3,(H,59,67)(H,60,68)

InChIKey

YOTBLRKYLWEPOA-UHFFFAOYSA-N

Canonic Smiles

OCC(C(C(C(C=O)O)O)OC1OC(COC2OC(CO)C(C(C2NC(=O)C)OC2OC(C)C(C(C2O)O)O)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)OC1OC(CO)C(C(C1NC(=O)C)OC1OC(CO)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)OC1OC(C)C(C(C1O)O)O)O)O

Isomeric Smiles

CC1C(C(C(C(O1)OC1C(OC(C(C1OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)NC(=O)C)OC1C(C(OC(C1O)OC(C(CO)O)C(C(C=O)O)O)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)C)O)O)O)NC(=O)C)O)CO)O)O)O

计算属性

JChem

Acid pKa

11.27867

质子受体

质子供体

LogD (pH = 5.5)

-15.170387

LogD (pH = 7.4)

-15.170442

Log P

-15.170386

摩尔折射率

314.2235

极化性

132.10948

极化表面积

708.47

可自由旋转的化学键

里宾斯基五规则

false

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

TFLNH(a)Trifucosyllacto-N-hexaose a

IUPAC标准名

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

IUPAC传统名

名称和标识

数据登录号

CAS号

PubChem SID

MDL号

PubChem CID

数据登录号