17-Desacetyl Rocuronium - ≥95% , CAS No.119302-86-2

CAS: 119302-86-2 Cat. No.: D331079 Formula: C₃₀H₅₁BrN₂O₃ Molecular Weight: 567.64 EC Number: 806-463-2 PubChem CID: 182556

GRADE & PURITY ≥95%

Synonyms

AKOS025294148 | DESACETYLROCURONIUM BROMIDE | CHEBI:172093 | J-004096 | Pyrrolidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3,17-dihydroxy-2-(4-morpholinyl)androstan-16-yl)-1-(2-propenyl)-, bromide | 2-(Morpholin-4-yl)-16-[1-(prop-2-en-1-yl)pyrrolidin-1

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

17-Desacetyl Rocuronium is a metabolite of Rocuronium, in human plasma.

Specifications

Synonyms

AKOS025294148 | DESACETYLROCURONIUM BROMIDE | CHEBI:172093 | J-004096 | Pyrrolidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3,17-dihydroxy-2-(4-morpholinyl)androstan-16-yl)-1-(2-propenyl)-, bromide | 2-(Morpholin-4-yl)-16-[1-(prop-2-en-1-yl)pyrrolidin-1

Specifications & Purity

≥95%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

Pubchem Sid

528754881

Canonical Smiles

CC12CCC3C(C1CC(C2O)[N+]4(CCCC4)CC=C)CCC5C3(CC(C(C5)O)N6CCOCC6)C.[Br-]

IUPAC Name

(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;bromide

InChIKey

KJLODZNGZVUFDC-DSBFZBMTSA-M

INCHI

1S/C30H51N2O3.BrH/c1-4-13-32(14-5-6-15-32)26-19-24-22-8-7-21-18-27(33)25(31-11-16-35-17-12-31)20-30(21,3)23(22)9-10-29(24,2)28(26)34;/h4,21-28,33-34H,1,5-20H2,2-3H3;1H/q+1;/p-1/t21-,22+,23-,24-,25-,26-,27-,28-,29-,30-;/m0./s1

Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)[N+]4(CCCC4)CC=C)CC[C@@H]5[C@@]3(C[C@@H]([C@H](C5)O)N6CCOCC6)C.[Br-]

PubChem CID

182556

Molecular Weight

567.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Androstane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Androstane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Androgens and derivatives
• Alternative Parents: 17-hydroxysteroids 3-alpha-hydroxysteroids Morpholines N-alkylpyrrolidines Tetraalkylammonium salts 1,2-aminoalcohols Trialkylamines Secondary alcohols Cyclic alcohols and derivatives Dialkyl ethers Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organic bromide salts Organic zwitterions
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Androgen-skeleton - 3-hydroxysteroid - Hydroxysteroid - 17-hydroxysteroid - 3-alpha-hydroxysteroid - Morpholine - Oxazinane - N-alkylpyrrolidine - Tetraalkylammonium salt - Cyclic alcohol - Pyrrolidine - Quaternary ammonium salt - 1,2-aminoalcohol - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organic bromide salt - Amine - Organic salt - Organic zwitterion - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), Methanol (Slightly)
• Sensitivity: Moisture sensitive
• Melt Point(°C): >196°C
• Molecular Weight: 567.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 566.308 Da
• Monoisotopic Mass: 566.308 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 792.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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