(2α,3α,5α，16β,17β)-2,3-环氧-16-(1-吡咯烷)-雄甾烷-17-醇

2Alpha,3alpha-epoxy-16beta-(1-pyrrolidinyl)-5alpha-androstan-17beta-OL

HCID 16063872CAS 119302-19-1

子结构检索查找相似结构

基本信息

标准SMILES: C[C@]12C[C@H]3O[C@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](N3CCCC3)C[C@@H]12
InChIKey: OPYVYACKKDTREB-NXECLLCESA-N
分子式: C23H37NO2
平均分子量: 359.5 g/mol
单同位素质量: 359.28242942

名称与标识

首选名称: 2Alpha,3alpha-epoxy-16beta-(1-pyrrolidinyl)-5alpha-androstan-17beta-OL
IUPAC: (1S,2S,4R,6S,8S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-pyrrolidin-1-yl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
中文名: (2α,3α,5α，16β,17β)-2,3-环氧-16-(1-吡咯烷)-雄甾烷-17-醇
英文名: (2α,3α,5α,16β,17β)-2,3-Epoxy-16-(1-pyrrolidinyl)androstan-17-ol
分子式: C23H37NO2
分子量: 359.55

名称与别名

119302-19-1QY44AP6HZH2alpha,3alpha-epoxy-16beta-(1-pyrrolidinyl)-5alpha-androstan-17beta-olEC 601-593-4ROCURONIUM IMPURITY 22,3-Epoxy-1H-cyclopenta(a)phenanthrene,androstan-17-ol2,3-Epoxy-1H-cyclopenta[a]phenanthrene,androstan-17-olDTXSID201174294(2alpha,3alpha,5alpha,16beta,17beta)-2,3-epoxy-16-(1-pyrrolidinyl)androstan-17-ol2.ALPHA.,3.ALPHA.-EPOXY-16.BETA.-(1-PYRROLIDINYL)-5.ALPHA.-ANDROSTAN-17.BETA.-OL(2.ALPHA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-2,3-EPOXY-16-(1-PYRROLIDINYL)ANDROSTAN-17-OLANDROSTAN-17-OL, 2,3-EPOXY-16-(1-PYRROLIDINYL)-, (2.ALPHA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-

展开更多名称

罗库溴铵中间体6(±)-反式-9,10-环氧-9(E)-十八烯酸甲酯雄甾-17-醇-2,3-环氧-16-(1-吡咯烷基)2,3??环氧?16??(1-吡咯基)-5-雄甾-17??醇2,3-环氧-16-(1-吡咯烷基)-17-羟基-雄甾烷(LK-6)(2Β,3Α,16Β,17Β)-16(1-四氢吡咯基)-5Α雄甾-17醇(2a,3a,5a,16b,17b)-2,3-环氧-16-(1-吡咯烷基)雄甾烷-17-醇(2a,3a,5a,16β,17β)-2,3-环氧-16-(1-吡咯烷基)-雄甾-17-醇(2α,3α,5α,16β,17β)-2,3-环氧-16-(1-吡咯烷)-雄甾烷-17-醇(2Α,3Α,5Α,16Β,17Β)-2,3-环氧-16-(1-吡咯烷)-雄甾烷-17-醇2a,3a-Epoxy-16β-(1-pyrrolidinyl)-5a-androstan-17β-olRocuronium intermediate 6Rocuronium Bromide Impurity 6RocuroniuM BroMide InterMediate VI2,3-epoxy-16-(1-pyrrolidinyl)- Androstan-17-olAndrostan-17-ol, 2,3-epoxy-16-(1-pyrrolidinyl)(2α,3α,5α,16β,17β)-2,3-Epoxy-16-(1-pyrrolidinyl)androstan-17-ol

RefChem:483976DTXCID801605681601-593-4ANDROSTAN-17-OL, 2,3-EPOXY-16-(1-PYRROLIDINYL)-, (2ALPHA,3ALPHA,5ALPHA,16BETA,17BETA)-2a,3a-Epoxy-16b-(1-pyrrolidinyl)-5a-androstan-17b-olUNII-QY44AP6HZH(2a,3a,5a,16b,17b)-2,3-Epoxy-16-(1-pyrrolidinyl)androstan-17-ol(1S,2S,4R,6S,8S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-pyrrolidin-1-yl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

数据库标识

CAS: 119302-19-1
PubChem CID: 16063872
DTXSID: DTXSID201174294
UNII: QY44AP6HZH
EC Number: 601-593-4

性质

结构计算性质

XLogP: 4.4
极性表面积: 36 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 1
重原子: 26
形式电荷: 0
复杂度: 589

物理化学性质

沸点: 469.6 · 469.6±45.0 °C(Predicted)
密度: 1.143 · 1.143
蒸气压: 0.037 Pa · 0.037Pa at 20℃
溶解度: Chloroform (Slightly), Methanol (Slightly)
酸度系数(pKa): 14.73 · 14.73±0.70(Predicted)
形态: Powder
LogP: 2.9 at · 2.9 at 19.5℃
表面张力: 62.8 mN/m · 62.8mN/m at 1g/L and 20℃

安全与法规

GHS分类

GHS Classification · 4 条

Danger

H301 (85%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 20 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.