Rocuronium Br. , CAS No.4460698

CAS: 4460698 Cat. No.: R1256975 Formula: C₃₂H₅₃N₂O₄+ Molecular Weight: 529.8

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C
• IUPAC Name: [3-hydroxy-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]phenanthren-17-yl] acetate
• InChIKey: YXRDKMPIGHSVRX-UHFFFAOYSA-N
• INCHI: 1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1
• Molecular Weight: 529.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid esters
• Alternative Parents: Androgens and derivatives 3-hydroxysteroids N-alkylpyrrolidines Morpholines Tetraalkylammonium salts Trialkylamines Secondary alcohols 1,2-aminoalcohols Amino acids and derivatives Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Dialkyl ethers Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic salts Organic cations
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroid ester - Androgen-skeleton - Androstane-skeleton - 3-hydroxysteroid - Hydroxysteroid - N-alkylpyrrolidine - Oxazinane - Morpholine - Pyrrolidine - Quaternary ammonium salt - Tetraalkylammonium salt - Cyclic alcohol - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Secondary alcohol - Carboxylic acid ester - 1,2-aminoalcohol - Carboxylic acid derivative - Oxacycle - Azacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Alcohol - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organopnictogen compound - Organic oxide - Organic salt - Organonitrogen compound - Organooxygen compound - Organic cation - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
• 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

• Molecular Weight: 529.800 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 529.401 Da
• Monoisotopic Mass: 529.401 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 1
• Complexity: 898.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 10
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4460698, the molecular formula is C32H53N2O4+, and the molecular weight is 529.8 g/mol. InChIKey YXRDKMPIGHSVRX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.