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Vecuronium Bromide Impurity 4

CAT: 1596-AR-V06453-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-V06453-01Size:10 Units
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CAS Number
13522-24-2
Synonyms
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R) -3-hydroxy-10,13-dimethyl-2,16-di (piperidin-1-yl) hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate
Molecular Formula
C31H52N2O3
Molecular Weight
500.77
API Name
Vecuronium bromide

Chemical Information

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-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]phenanthren-17-yl] acetate
CAS Number13522-24-2
PubChem CID176481942
IUPAC Name[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-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]phenanthren-17-yl] acetate
Molecular FormulaC31H52N2O3
Molecular Weight500.8
XLogP5.9
Topological Polar Surface Area53
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity808
SMILES
CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCCCC5)C)C)N6CCCCC6
InChI
InChI=1S/C31H52N2O3/c1-21(34)36-29-26(32-14-6-4-7-15-32)19-25-23-11-10-22-18-28(35)27(33-16-8-5-9-17-33)20-31(22,3)24(23)12-13-30(25,29)2/h22-29,35H,4-20H2,1-3H3/t22-,23+,24-,25-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKey
ZTGYFEDDDZUPJV-OBIZLECESA-N
Chemical Structure
2D Structure
2D structure of [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-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]phenanthren-17-yl] acetate
CAS: 13522-24-2
CID: 176481942
Formula: C31H52N2O3
MW: 500.8
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight500.8
XLogP35.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass500.39779352
Monoisotopic Mass500.39779352
Topological Polar Surface Area53 Ų
Heavy Atom Count36
Formal Charge0
Complexity808
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

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