3-[16,22-bis(carbamoylmethyl)-9-(1-hydroxyethyl)-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-octyl-1,4,7,10,14,17,20,23-octaoxo-octadecahydro-2<i>H</i>-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaa...

基本信息

化学结构

分子式

C₄₅H₆₈N₁₀O₁₅

分子量

989.07942

精确质量

988.48656153

电荷

InChI

InChI=1S/C45H68N10O15/c1-3-4-5-6-7-8-10-26-20-36(61)49-30(21-34(46)59)41(66)51-29(19-25-12-14-27(58)15-13-25)40(65)52-31(22-35(47)60)45(70)55-18-9-11-33(55)43(68)50-28(16-17-37(62)63)39(64)53-32(23-56)42(67)54-38(24(2)57)44(69)48-26/h12-15,24,26,28-33,38,56-58H,3-11,16-23H2,1-2H3,(H2,46,59)(H2,47,60)(H,48,69)(H,49,61)(H,50,68)(H,51,66)(H,52,65)(H,53,64)(H,54,67)(H,62,63)

InChIKey

VLKSXJAPRDAENT-UHFFFAOYSA-N

Canonic Smiles

CCCCCCCCC1CC(=O)NC(CC(=O)N)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(CC(=O)N)C(=O)N2C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(O)C)CO)CCC(=O)O)CCC2

Isomeric Smiles

CCCCCCCCC1CC(=O)NC(CC(=O)N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(=O)N)C(=O)N2CCCC2C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1

计算属性

JChem

Acid pKa

3.982029

质子受体

质子供体

LogD (pH = 5.5)

-5.8466573

LogD (pH = 7.4)

-7.4926004

Log P

-4.319872

摩尔折射率

243.4343

极化性

95.58337

极化表面积

408.18

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

数据来源

名称和标识

别名

3-[16,22-bis(carbamoylmethyl)-9-(1-hydroxyethyl)-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-octyl-1,4,7,10,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]propanoic acidBacillomycin

IUPAC传统名

bacillomycin

IUPAC系统名

3-[16,22-Bis(carbamoylmethyl)-9-(1-hydroxyethyl)-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-octyl-1,4,7,10,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]propanoic acid

IUPAC标准名

3-[16,22-bis(carbamoylmethyl)-9-(1-hydroxyethyl)-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-octyl-1,4,7,10,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]propanoic acid

名称和标识

数据登录号

PubChem CID

Chemspider ID

维基百科标题

PubChem SID

数据登录号

化合物性质