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Rocuronium impurity E

CAT: 0926-FR178961-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FR178961-01Size:1 mg
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CAS Number
1190105-65-7
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) N5CCCC5) C) C) [N+]6 (CCCC6) CC=C.[Br-]
Molecular Formula
C32H53BrN2O3
Molecular Weight
593.7 g/mol
Controlled
No

Chemical Information

1-((2Beta,3alpha,5alpha,16beta,17beta)-3-(acetyloxy)-17-hydroxy-2-(4-morpholinyl)androstan-16-YL)-1-(2-propenyl)pyrrolidinium bromide
CAS Number1190105-65-7
PubChem CID126455958
IUPAC Name[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide
Molecular FormulaC32H53BrN2O3
Molecular Weight593.7
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity879
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)N5CCCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]
InChI
InChI=1S/C32H53N2O3.BrH/c1-5-16-34(17-8-9-18-34)28-20-26-24-11-10-23-19-29(36)27(33-14-6-7-15-33)21-32(23,4)25(24)12-13-31(26,3)30(28)37-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1
InChIKey
WXZVCMSZGNGDKJ-FMCCZJBLSA-M
Chemical Structure
2D Structure
2D structure of 1-((2Beta,3alpha,5alpha,16beta,17beta)-3-(acetyloxy)-17-hydroxy-2-(4-morpholinyl)androstan-16-YL)-1-(2-propenyl)pyrrolidinium bromide
CAS: 1190105-65-7
CID: 126455958
Formula: C32H53BrN2O3
MW: 593.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight593.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass592.32396
Monoisotopic Mass592.32396
Topological Polar Surface Area49.8 Ų
Heavy Atom Count38
Formal Charge0
Complexity879
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

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RM-R457036-01Rocuronium Bromide Impurity 36
RM-R457022-01Rocuronium Bromide Impurity 22
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RM-R457068-01Rocuronium Bromide Impurity 68
RM-R457049-01Rocuronium Bromide Impurity 49
RM-R457050-01Rocuronium Bromide Impurity 50
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RM-R457075-01Rocuronium Bromide Impurity 75
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