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Basic information
- CAS
13522-14-0- Standard SMILES
C[C@]12C[C@H](N3CCCCC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](N3CCCCC3)C[C@@H]12- InChIKey
KUCISTFXMDQUHG-XMTFRXHISA-N- Molecular formula
- C29H48N2O2
- Average molar mass
- 456.7 g/mol
- Monoisotopic mass
- 456.37157878
Names & identifiers
- Preferred name
- 3beta-Hydroxy-2beta,16beta-dipiperidino-5-alpha-androstan-17-one
- IUPAC
- (2S,3S,5S,8R,9S,10S,13S,14S,16S)-3-hydroxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
- English name
- Androstan-17-one, 3-hydroxy-2,16-di-1-piperidinyl-,(2,3,5,16)-(9CI)
- Molecular formula
- C29H48N2O2
- Molecular weight
- 456.7
Names & synonyms
13522-14-0EINECS 236-865-8Vecuronium Bromide Impurity 7(2S,3S,5S,8R,9S,10S,13S,14S,16S)-3-hydroxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one3beta-Hydroxy-2beta,16beta-dipiperidino-5-alpha-androstan-17-one2beta,16beta-Dipiperidino-5alpha-androstan-3alpha-ol-17-oneSCHEMBL9093395DTXSID70928909KUCISTFXMDQUHG-XMTFRXHISA-N3-Hydroxy-2,16-di(piperidin-1-yl)androstan-17-one2|A,16|A-Dipiperidino-5|A-androstan-3|A-ol-17-one3alpha-Hydroxy-2beta,16beta-di(piperidin-1-yl)-5alpha-androstan-17-one
Show more names
Vecuronium Bromide Impurity 12β,16β-Dipiperidino-5α-androstan-3α-ol-17-one"2-β,16-β-Dipiperidino-5a-androstan-3a-ol-17-one"3β-hydroxy-2β,16β-dipiperidino-5-α-androstan-17-one3α-Hydroxy-2β,16β-di(1-piperidinyl)-5α-androstan-17-one3beta-Hydroxy-2beta,16beta-dipiperidino-5-α-androstan-17-one
Properties
Computed structural propertiesFilling in
- XLogP
- 5.5
- Topological polar surface area
- 43.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 744
Physicochemical properties
- Melting point
- 179 · 179-185 °C
- Boiling point
- 569.5 · 569.5±50.0 °C(Predicted)
- Density
- 1.114 · 1.114±0.06 g/cm3(Predicted)
- pka
- 14.98 · 14.98±0.70(Predicted)
- form
- Solid
- color
- White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesIntermediate in the preparation of Dacuronium Bromide (D102700), a metabolite of neuromuscular blocking agent Pancuronium (P178500).
Suppliers26 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
凯试（上海）科技有限公司021-50135380 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
Related reactions
1 records
Compound notes
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