CAS 90214-99-6|methyl 3-({2-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydro...

基本信息

化学结构

分子式

C₃₀H₅₂O₂₃S

分子量

812.78508

精确质量

812.26200892

电荷

InChI

InChI=1S/C30H52O23S/c1-45-14(34)2-4-54-5-3-46-27-23(43)19(39)25(11(7-32)49-27)53-30-24(44)20(40)26(12(8-33)50-30)52-29-22(42)18(38)16(36)13(51-29)9-47-28-21(41)17(37)15(35)10(6-31)48-28/h10-13,15-33,35-44H,2-9H2,1H3

InChIKey

MKTPIJALRAGUNO-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(OC2C(CO)OC(C(C2O)O)OCCSCCC(=O)OC)C(C(C1OC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O)O)O

Isomeric Smiles

COC(=O)CCSCCOC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)O

计算属性

JChem

Acid pKa

11.675491

质子受体

质子供体

LogD (pH = 5.5)

-7.0524387

LogD (pH = 7.4)

-7.0524616

Log P

-7.0524383

摩尔折射率

170.6427

极化性

71.476746

极化表面积

363.13

可自由旋转的化学键

里宾斯基五规则

false

数据来源

学术数据

产品目录

数据来源

名称和标识

IUPAC标准名

methyl 3-({2-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]ethyl}sulfanyl)propanoate

别名

α-D-Glc-(1→6)-α-D-Glc-(1→4)-α-D-Glc-(1→4)-β-D-Glc-1→O-CETECarbomethoxyethylthioethyl 4-O-(4-O-[6-O-α-D-glucopyranosyl-α-D-glucopyranosyl]-α-D-glucopyranosyl)-β-D-glucopyranoside

IUPAC传统名

名称和标识

数据登录号

PubChem SID

MDL号

CAS号

PubChem CID

数据登录号