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3-Hydroxy Vecuronium Dibromide

CAT: 0572-TRC-H102530-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H102530-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
41261-71-6
Synonyms
Vecuronium Impurity 1
Hazard Statement
No Data Available
Smiles
[H][C@@](C[C@@](CC[C@]1([H])[C@]2([H])CC[C@@]3(C)[C@@]1([H])C[C@@]([N+]4(C)CCCCC4)([H])[C@]3([H])OC(C)=O)([H])[C@]2(C)C5)(O)[C@@]5([H])[N+]6(C)CCCCC6.[Br-].[Br-]
Molecular Formula
C33H58N2O3. 2Br
Molecular Weight
690.64
InChI
InChI=1S/C33H58N2O3.2BrH/c1-23(36)38-31-28(34(4)16-8-6-9-17-34)21-27-25-13-12-24-20-30(37)29(35(5)18-10-7-11-19-35)22-33(24,3)26(25)14-15-32(27,31)2;;/h24-31,37H,6-22H2,1-5H3;2*1H/q+2;;/p-2/t24-,25+,26-,27-,28-,29-,30-,31-,32-,33-;;/m0../s1
Additionnal Information
IUPAC name: 1,1'-((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-2,16-diyl)bis(1-methylpiperidin-1-ium) bromide
Shipping Conditions
Room Temperature

Chemical Information

3-Deacetyl-17-acetyldacuronium bromide
CAS Number41261-71-6
PubChem CID218732
IUPAC Name[(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 dibromide
Molecular FormulaC33H58Br2N2O3
Molecular Weight690.6
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count40
Formal Charge0
Complexity895
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)[N+]5(CCCCC5)C)C)C)[N+]6(CCCCC6)C.[Br-].[Br-]
InChI
InChI=1S/C33H58N2O3.2BrH/c1-23(36)38-31-28(34(4)16-8-6-9-17-34)21-27-25-13-12-24-20-30(37)29(35(5)18-10-7-11-19-35)22-33(24,3)26(25)14-15-32(27,31)2;;/h24-31,37H,6-22H2,1-5H3;2*1H/q+2;;/p-2/t24-,25+,26-,27-,28-,29-,30-,31-,32-,33-;;/m0../s1
InChIKey
GVDVBILPKKKNQM-GMMLHHOXSA-L
Chemical Structure
2D Structure
2D structure of 3-Deacetyl-17-acetyldacuronium bromide
CAS: 41261-71-6
CID: 218732
Formula: C33H58Br2N2O3
MW: 690.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight690.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass690.27937
Monoisotopic Mass688.28142
Topological Polar Surface Area46.5 Ų
Heavy Atom Count40
Formal Charge0
Complexity895
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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