(2alpha,3alpha,5alpha,16beta,17beta)-2,3-Epoxy-16-(1-pyrrolidinyl)androstan-17-ol

HCID 16063872CAS 119302-19-1

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Basic information

Standard 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
Molecular formula: C23H37NO2
Average molar mass: 359.554 g/mol
Monoisotopic mass: 359.28242942

Names & identifiers

Preferred name: (2alpha,3alpha,5alpha,16beta,17beta)-2,3-Epoxy-16-(1-pyrrolidinyl)androstan-17-ol
IUPAC: 16beta-(Pyrrolidin-1-yl)-2alpha,3alpha,5alpha-2,3-epoxyandrostan-17beta-ol
English name: (2α,3α,5α,16β,17β)-2,3-Epoxy-16-(1-pyrrolidinyl)androstan-17-ol
Molecular formula: C23H37NO2
Molecular weight: 359.55

Names & synonyms

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)2A,3A-EPOXY-16B-(1-PYRROLIDINYL)-5A-ANDROSTAN-17B-OL2,3-Epoxy-1H-cyclopenta[a]phenanthrene,androstan-17-ol(2α,3α,5α,16β,17β)-2,3-Epoxy-16-(1-pyrrolidinyl)androstan-17-ol(2a,3a,5a,16b,17b)-2,3-Epoxy-16-(1-pyrrolidinyl)androstan-17-ol

Database identifiers

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

Properties

Physicochemical properties

Boiling point: 469.6 · 469.6±45.0 °C(Predicted)
Density: 1.143 · 1.143
vapor pressure: 0.037 Pa · 0.037Pa at 20℃
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Powder
pka: 14.73 · 14.73±0.70(Predicted)
LogP: 2.9 at · 2.9 at 19.5℃
Surface tension: 62.8 mN/m · 62.8mN/m at 1g/L and 20℃
FDA UNII: 44 AP6HZH · QY44AP6HZH
Symbol(GHS): 7 · GHS07,GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H372-H317-H318-H341
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P280-P305+P351+P338-P310-P201-P202-P281-P308+P313-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P260-P264-P270-P314-P501
REACH Registrations: Inactive

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05,GHS06
Hazard statements: H301-H372-H317-H318-H341
REACH Registrations: Inactive
Precautionary statements: P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P280-P305+P351+P338-P310-P201-P202-P281-P308+P313-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P260-P264-P270-P314-P501

Chemistry & industry

Applications

Uses(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.