(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2,10-dihydroxy-7-{[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-15-[(...

基本信息

化学结构

分子式

C₄₂H₇₈N₂O₁₄

分子量

835.07372

精确质量

834.54530519

电荷

InChI

InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30?,31+,32+,33-,34+,35+,36-,37-,39+,40-,41?,42-/m1/s1

InChIKey

WLOHNSSYAXHWNR-ZXRGDNDNSA-N

Canonic Smiles

COCCOCC1N[C@H]2[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@H](C)[C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H](O1)[C@H]2C)(C)O)CC)C)O[C@@H]1O[C@@H](C)[C@@H](C(C1)(C)OC)O

Isomeric Smiles

[C@@H]12[C@@]([C@H](OC(=O)[C@@H]([C@H]([C@H]([C@@H](O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)[C@@](C[C@H]([C@@H]([C@@H]1C)NC(O2)COCCOC)C)(O)C)C)O[C@H]1CC([C@H]([C@@H](O1)C)O)(OC)C)C)CC)(O)C

计算属性

JChem

Acid pKa

12.485339

质子受体

质子供体

LogD (pH = 5.5)

-2.8307562

LogD (pH = 7.4)

0.45715556

Log P

2.9477377

摩尔折射率

212.9535

极化性

87.141304

极化表面积

196.33

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

IUPAC标准名

(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2,10-dihydroxy-7-{[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one

IUPAC传统名

别名

(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-(((2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3-ethyl-2,10-dihydroxy-7-(((2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro -2H-pyran-2-yl)oxy)-15-((2-methoxyethoxy)methyl)-2,6,8, 10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one

名称和标识

数据登录号

PubChem SID

162216895

PubChem CID

16395004

数据登录号

化合物性质

暂无数据

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分子相关蛋白质

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