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Vecuronium Bromide Impurity 8

CAT: 1299-RM-V050308-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V050308-01Size:10 mg
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CAS Number
13522-16-2
Synonyms
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R) -10,13-dimethyl-2,16-di (piperidin-1-yl) hexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
Molecular Formula
C29H50N2O2
Molecular Weight
458.72
Target Alternative Name
Vecuronium Bromide
Product Name Synonym
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R) -10,13-dimethyl-2,16-di (piperidin-1-yl) hexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

Chemical Information

(2beta,3alpha,5alpha,16beta,17beta)-2,16-Di-1-piperidinylandrostane-3,17-diol
CAS Number13522-16-2
PubChem CID114657
IUPAC Name(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
Molecular FormulaC29H50N2O2
Molecular Weight458.7
XLogP5.4
Topological Polar Surface Area46.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity704
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)N4CCCCC4)CC[C@@H]5[C@@]3(C[C@@H]([C@H](C5)O)N6CCCCC6)C
InChI
InChI=1S/C29H50N2O2/c1-28-12-11-22-21(23(28)18-24(27(28)33)30-13-5-3-6-14-30)10-9-20-17-26(32)25(19-29(20,22)2)31-15-7-4-8-16-31/h20-27,32-33H,3-19H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKey
SMEIBKQQBOLIMJ-RIQJFVKASA-N
Chemical Structure
2D Structure
2D structure of (2beta,3alpha,5alpha,16beta,17beta)-2,16-Di-1-piperidinylandrostane-3,17-diol
CAS: 13522-16-2
CID: 114657
Formula: C29H50N2O2
MW: 458.7
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight458.7
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass458.38722884
Monoisotopic Mass458.38722884
Topological Polar Surface Area46.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity704
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes