CAS 28380-24-7|sodium 2-(6-{[2-(5-{5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl}-5-methyloxolan-2-yl)-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-...

基本信息

化学结构

分子式

C₄₀H₆₇NaO₁₁

分子量

746.94315

精确质量

746.45810725

电荷

InChI

InChI=1S/C40H68O11.Na/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34;/h21-35,41,44H,11-20H2,1-10H3,(H,42,43);/q;+1/p-1

InChIKey

MOYOTUKECQMGHE-UHFFFAOYSA-M

Canonic Smiles

COC1CC(CC2CCC(C(O2)C(C(=O)[O-])C)C)OC2(C1C)OC(CC2C)(C)C1CCC(O1)(C)C1OC(CC1C)C1OC(O)(CO)C(CC1C)C.[Na+]

Isomeric Smiles

[Na+].COC1CC(CC2CCC(C)C(O2)C(C)C(=O)[O-])OC2(OC(C)(CC2C)C2CCC(C)(O2)C2OC(CC2C)C2OC(O)(CO)C(C)CC2C)C1C

计算属性

JChem

Acid pKa

4.070921

质子受体

质子供体

LogD (pH = 5.5)

4.6652822

LogD (pH = 7.4)

2.9897304

Log P

6.106806

摩尔折射率

199.9347

极化性

76.59173

极化表面积

145.2

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

NIGERICIN SODIUM SALT

IUPAC标准名

sodium 2-(6-{[2-(5-{5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl}-5-methyloxolan-2-yl)-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl)propanoate

IUPAC传统名

potassium 2-(6-{[2-(5-{5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl}-5-methyloxolan-2-yl)-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl)propanoate

名称和标识

数据登录号

CAS号

28380-24-7

PubChem SID

162087265

PubChem CID

23681846

数据登录号

化合物性质

安全信息

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