119302-18-0 ((Piperidinium, 1-[(2b,3a,5a,16b,17a)-3-(acetyloxy)-17-(1-oxobutoxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-,bromide (9CI))

结构式：

Piperidinium, 1-[(2b,3a,5a,16b,17a)-3-(acetyloxy)-17-(1-oxobutoxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-,bromide (9CI)MOL文件

CAS号：

119302-18-0

英文名称：

Piperidinium, 1-[(2b,3a,5a,16b,17a)-3-(acetyloxy)-17-(1-oxobutoxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-,bromide (9CI)

分子式：

C₃₆H₆₁BrN₂O₄

分子量：

665.784550428391

Piperidinium, 1-[(2b,3a,5a,16b,17a)-3-(acetyloxy)-17-(1-oxobutoxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-,bromide (9CI)(119302-18-0)名称与标识符

名称

英文别名：

Piperidinium, 1-[(2b,3a,5a,16b,17a)-3-(acetyloxy)-17-(1-oxobutoxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-,bromide (9CI);Piperidinium, 1-[(2beta,3alpha,5alpha,16beta,17alpha)-3-(acetyloxy)-17-(1-oxobutoxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-, bromide (9CI);119302-18-0;1-(3-Acetyloxy-17-(1-oxobutoxy)-2-(1-piperidinyl)-androstan-16-yl)-1-methylpiperidinium;1-[(2beta, 3alpha, 5alpha, 16beta, 17alpha)-3-(acetyloxy)-17-(1-oxobutoxy)-2-(1-piperidinyl)-androstan-16-yl]-1-methylpiperidinium bromide;org9616;Org-9616;[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17S)-3-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate;bromide;DTXSID60922931;ZFJFKPJKLLLVSR-HELRLQSOSA-M;Piperidinium, 1-((2beta,3alpha,5alpha,16beta,17alpha)-3-(acetyloxy)-17-(1-oxobutoxy)-2-(1-piperidinyl)androstan-16-yl)-1-methyl-, bromide;3-(Acetyloxy)-17-(butanoyloxy)-16-(1-methylpiperidin-1-ium-1-yl)-2-(piperidin-1-yl)androstane bromide;Org 9616;SCHEMBL10699724;

标识符

InChIKey：

ZFJFKPJKLLLVSR-HELRLQSOSA-M

Inchi：

1S/C36H61N2O4.BrH/c1-6-13-33(40)42-34-31(38(5)20-11-8-12-21-38)23-29-27-15-14-26-22-32(41-25(2)39)30(37-18-9-7-10-19-37)24-36(26,4)28(27)16-17-35(29,34)3;/h26-32,34H,6-24H2,1-5H3;1H/q+1;/p-1/t26-,27+,28-,29-,30-,31-,32-,34+,35-,36-;/m0./s1

SMILES：

[Br-].O(C(CCC)=O)[C@@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([C@H](C[C@]4(C)[C@H]3CC[C@@]21C)N1CCCCC1)OC(C)=O)[N+]1(C)CCCCC1

Piperidinium, 1-[(2b,3a,5a,16b,17a)-3-(acetyloxy)-17-(1-oxobutoxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-,bromide (9CI)(119302-18-0)物化性质

实验特性

沸点 : °Cat760mmHg
闪点 : °C

计算特性

精确分子量 : 664.381471
氢键供体数量 : 0
氢键受体数量 : 6
可旋转化学键数量 : 8
同位素质量 : 664.381471
重原子数量 : 43
复杂度 : 989
同位素原子数量 : 0
确定原子立构中心数量 : 10
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 2
拓扑分子极性表面积 : 55.8

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119302-18-0 ((Piperidinium, 1-[(2b,3a,5a,16b,17a)-3-(acetyloxy)-17-(1-oxobutoxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-,bromide (9CI))

Piperidinium, 1-[(2b,3a,5a,16b,17a)-3-(acetyloxy)-17-(1-oxobutoxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-,bromide (9CI)(119302-18-0)名称与标识符

名称

标识符

Piperidinium, 1-[(2b,3a,5a,16b,17a)-3-(acetyloxy)-17-(1-oxobutoxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-,bromide (9CI)(119302-18-0)物化性质

实验特性

计算特性

目录