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Vecuronium Bromide Impurity 7

CAT: 1299-RM-V050307-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V050307-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13522-14-0
Synonyms
(2S,3S,5S,8R,9S,10S,13S,14S,16S) -3-hydroxy-10,13-dimethyl-2,16-di (piperidin-1-yl) tetradecahydro-1H-cyclopenta[a]phenanthren-17 (2H) -one
Molecular Formula
C29H48N2O2
Molecular Weight
456.7
Target Alternative Name
Vecuronium Bromide
Product Name Synonym
(2S,3S,5S,8R,9S,10S,13S,14S,16S) -3-hydroxy-10,13-dimethyl-2,16-di (piperidin-1-yl) tetradecahydro-1H-cyclopenta[a]phenanthren-17 (2H) -one

Chemical Information

3beta-Hydroxy-2beta,16beta-dipiperidino-5-alpha-androstan-17-one
CAS Number13522-14-0
PubChem CID114656
IUPAC Name(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
Molecular FormulaC29H48N2O2
Molecular Weight456.7
XLogP5.5
Topological Polar Surface Area43.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity744
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2=O)N4CCCCC4)CC[C@@H]5[C@@]3(C[C@@H]([C@H](C5)O)N6CCCCC6)C
InChI
InChI=1S/C29H48N2O2/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/h20-26,32H,3-19H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,28-,29-/m0/s1
InChIKey
KUCISTFXMDQUHG-XMTFRXHISA-N
Chemical Structure
2D Structure
2D structure of 3beta-Hydroxy-2beta,16beta-dipiperidino-5-alpha-androstan-17-one
CAS: 13522-14-0
CID: 114656
Formula: C29H48N2O2
MW: 456.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.7
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass456.37157878
Monoisotopic Mass456.37157878
Topological Polar Surface Area43.8 Ų
Heavy Atom Count33
Formal Charge0
Complexity744
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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AR-V06461-01Vecuronium Bromide Impurity 8
AR-V06455-01Vecuronium Bromide Impurity 6
AR-V06452-01Vecuronium Bromide Impurity 3
AR-V06460-01Vecuronium Bromide Impurity 2
AR-V06459-01Vecuronium Bromide Impurity 1
AR-V06453-01Vecuronium Bromide Impurity 4
AR-V06454-01Vecuronium Bromide Impurity 5
AR-V06457-01Vecuronium Bromide Impurity 9
AR-V06456-01Vecuronium Bromide Impurity 7
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