3Α,17Β-(二羟基)-2Β-(吗啉-1-基)-16-(吡咯烷-1-基)-5Α-雄甾-17-乙酸酯

2beta-(4-Morpholinyl)-16beta-(1-pyrrolidinyl)-5alpha-androstane-3alpha,17beta-diol 17-acetate

HCID 16064933CAS 119302-24-8

子结构检索查找相似结构

基本信息

标准SMILES: CC(=O)O[C@H]1[C@@H](N2CCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCOCC5)C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: YBZSVMDKHBRYNB-RIQJFVKASA-N
分子式: C29H48N2O4
平均分子量: 488.7 g/mol
单同位素质量: 488.36140802

名称与标识

首选名称: 2beta-(4-Morpholinyl)-16beta-(1-pyrrolidinyl)-5alpha-androstane-3alpha,17beta-diol 17-acetate
IUPAC: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
中文名: 3Α,17Β-(二羟基)-2Β-(吗啉-1-基)-16-(吡咯烷-1-基)-5Α-雄甾-17-乙酸酯
英文名: (2b,3a,5a,16b,17b)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane
分子式: C29H48N2O4
分子量: 488.7

名称与别名

119302-24-82beta-(4-Morpholinyl)-16beta-(1-pyrrolidinyl)-5alpha-androstane-3alpha,17beta-diol 17-acetateRefChem:483979(2b,3a,5a,16b,17b)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstaneRocuronium Bromide EP Impurity AMFCD09833552TA73HT9XMF(2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetateAndrostane-3,17-diol, 2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, 17-acetate, (2beta,3alpha,5alpha,16beta,17beta)-Rocuronium EP Impurity A(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholino-16-(pyrrolidin-1-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate

展开更多名称

罗库溴铵中8罗库溴铵-8罗库溴铵试剂罗库溴胺杂质A罗库溴铵第八部罗库溴铵中间体八罗库溴铵中间体8罗库溴铵中间体D罗库溴铵杂质 I罗库溴铵中间体22-β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5a-androstan-3a,17β-diol-17-acetateLK-8Rocuronium intermediate 8RocuroniuM interMediate DRocuronium Bromide Impurity IRocuronium Bromide Intermediate 8Rocuronium Bromide Intermediate 2Rocuronium USP Related Compound A

YBZSVMDKHBRYNB-RIQJFVKASA-NC29H48N2O4(2?,3?,5?,16?,17?)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane3alpha-Hydroxy-2beta-(morpholin-4-yl)-16beta-(pyrrolidin-1-yl)-5alpha-androstan-17beta-yl AcetateUNII-TA73HT9XMFDESALLYL ROCURONIUMEC 601-596-0SCHEMBL1036319

数据库标识

CAS: 119302-24-8
PubChem CID: 16064933
DTXSID: DTXSID601035727
UNII: TA73HT9XMF
EC Number: 601-596-0

性质

结构计算性质

XLogP: 4.4
极性表面积: 62.2 Å²
氢键供体: 1
氢键受体: 6
可旋转键: 4
重原子: 35
形式电荷: 0
复杂度: 796

物理化学性质

熔点: 152 · 152-156°C
沸点: 574.1 · 574.1±50.0 °C(Predicted)
密度: 1.17 · 1.17
蒸气压: 0 Pa · 0Pa at 25℃
储存条件: 2 · 2-8°C
溶解度: Chloroform (Slightly), DMSO (Slightly, Heated), Methanol (Slightly)
形态: Solid
酸度系数(pKa): 14.85 · 14.85±0.70(Predicted)
颜色: White to Light Brown
InChIKey: YBZSVMDKHBRYNB-MRKRSBMYNA-N
SMILES: [C@]12(C)CC[C@]3([C@@]([H])(CC[C@@]4([H])C[C@H](O)[C@@H](N5CCOCC5)C[C@]34C)[C@]1([H])C[C@H](N1CCCC1)[C@@H]2OC(C)=O)[H] |&1:0,4,5,9,12,14,22,24,27,33,r|
LogP: 3.9 at · 3.9 at 22℃ and pH12

安全与法规

GHS分类

GHS Classification · 5 条

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Regulatory InformationREACH registered substance: (2β,3α,5α,16β,17β)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane (EC: 601-596-0)

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

化学与工业

制备方法 · 1 条

生产方法一般步骤：向干燥且洁净的四颈圆底烧瓶中加入(2b,3a,5a,16b,17b)-2-(4-吗啉基)-16-(1-吡咯烷基)雄甾烷-3,17-二醇（50.0 g）、三乙胺（47.58 mL）、4-硝基苯基乙酸酯（91.04 g）及二氯甲烷（500 mL）。将反应混合物加热至80-85℃，并在HPLC监测下维持反应7-8小时。HPLC分析显示反应混合物中含有94-95%的17-单乙酸酯、5-6%的双乙酸酯及0.2-0.3%的3,17-二醇。反应完成后，用水淬灭反应混合物，随后进行后处理以分离得到(2b,3a,5a,16b,17b)-17-乙酰氧基-3-羟基-2-(4-吗啉基)-16-(1-吡咯烷基)雄甾烷。产量为51.3 g（产率94.1%），HPLC纯度如下：17-单乙酸酯大于98%，双乙酸酯不超过2.0%。进一步通过乙腈结晶纯化，得到纯度超过99.5%的目标产物。参考文献：[1] Patent: WO2016/9442, 2016, A1. Location in patent: Page/Page column 12

上下游产品信息

上游原料

(2b,3a,5a,16b,17b)-2-(4-吗啉基)-16-(1-吡咯烷基)雄甾烷-3,17-二醇乙酐 1,2-二氯乙烷三乙胺 1-乙酰基咪唑罗库溴铵杂质C 4-硝基苯基乙酸酯 2(4-吗啉基)-16-(1-吡咯基)-雄甾-3,17-二醇二乙酸酯乙酰氯

供应商50 家

北京华美互利生物化工010-56205725 · [email protected]

济南百隆化学有限公司[email protected] · [email protected]

合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

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