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

HCID 16063872

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 119302-19-1
標準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
単同位体質量: 359.28242942

名称と識別子

優先名称: 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
英語名: (2α,3α,5α,16β,17β)-2,3-Epoxy-16-(1-pyrrolidinyl)androstan-17-ol
分子式: C23H37NO2
分子量: 359.55

名称と別名

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.)-

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 4.4
極性表面積: 36 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 26
形式電荷: 0
複雑度: 589

物理化学的性質

沸点: 469.6 · 469.6±45.0 °C(Predicted)
比重(密度): 1.143 · 1.143
蒸気圧: 0.037 Pa · 0.037Pa at 20℃
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: Powder
酸解離定数(Pka): 14.73 · 14.73±0.70(Predicted)
LogP: 2.9 at · 2.9 at 19.5℃
表面張力: 62.8 mN/m · 62.8mN/m at 1g/L and 20℃

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory InformationREACH registered substance: 2,3-Epoxy-1H-cyclopenta[a]phenanthrene,androstan-17-ol (EC: 601-593-4)

Hazard Classes and CategoriesAcute Tox. 3 (85%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H301

化学と産業

応用分野

使用(2a,3a,5a,16b,17b)-2,3-Epoxy-16-(1-pyrrolidinyl)androstan-17-ol is used in the synthesis of rocuronium bromide (R639500), which acts as a neuromuscular blocking agent.