3-Desacetylpancuronium
Basic information
- CAS
43021-44-9- Standard SMILES
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C- InChIKey
DNYGUSUWFYEAJL-ZZZJANDJSA-N- Molecular formula
- C33H58N2O3+2
- Average molar mass
- 530.8 g/mol
- Monoisotopic mass
- 530.44474372
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3-Desacetylpancuronium
- IUPAC
- [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Names & synonyms
3-Desacetylpancuronium3-Despanc43021-44-9B503EDG52XPiperidinium, 1,1'-((2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxyandrostane-2,16-diyl)bis(1-methyl-RefChem:9112833-hydroxypancuroniumUNII-B503EDG52X[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetatePancuronium Bromide EP Impurity B (Dibromide Salt)Q27274368PIPERIDINIUM, 1,1'-((2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-17-(ACETYLOXY)-3-HYDROXYANDROSTANE-2,16-DIYL)BIS(1-METHYL-
Database identifiers
- CAS
43021-44-9- PubChem CID
- 218733
- UNII
- B503EDG52X
- Nikkaji
- J1.703.558D
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 38
- Formal charge
- 2
- Complexity
- 895
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Related reactions
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Compound notes
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