Atrimustine - ≥98% , CAS No.75219-46-4

CAS: 75219-46-4 Cat. No.: A1054109 PubChem CID: 6917688

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CC12CCC3C(C1CCC2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)C6=CC=CC=C6
• IUPAC Name: [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
• InChIKey: IFJUINDAXYAPTO-UUBSBJJBSA-N
• INCHI: 1S/C41H47Cl2NO6/c1-41-21-20-34-33-17-15-32(49-40(47)29-7-3-2-4-8-29)26-30(33)12-16-35(34)36(41)18-19-37(41)50-39(46)27-48-38(45)9-5-6-28-10-13-31(14-11-28)44(24-22-42)25-23-43/h2-4,7-8,10-11,13-15,17,26,34-37H,5-6,9,12,16,18-25,27H2,1H3/t34-,35-,36+,37+,41+/m1/s1
• Isomere SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)C6=CC=CC=C6
• Alternative CAS-Nummer: 75219-46-4
• PubChem CID: 6917688
• MeSH-Eintrag: bestrabucil;KM 2210;KM-2210

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid esters
• Alternative Parents: Estrane steroids Phenanthrenes and derivatives Tetralins Phenol esters Benzoic acid esters Aniline and substituted anilines Nitrogen mustard compounds Benzoyl derivatives Dialkylarylamines Dicarboxylic acids and derivatives Carboxylic acid esters Amino acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Alkyl chlorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Steroid ester - Estrane-skeleton - Phenanthrene - Benzoate ester - Phenol ester - Tetralin - Benzoic acid or derivatives - Benzoyl - Nitrogen mustard - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Alkyl halide - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Alkyl chloride - Organic oxygen compound - Organic nitrogen compound - Organochloride - Amine - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic homopolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 720.700 g/mol
• XLogP3: 9.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 17
• Exact Mass: 719.278 Da
• Monoisotopic Mass: 719.278 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1120.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 1

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 75219-46-4. InChIKey IFJUINDAXYAPTO-UUBSBJJBSA-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.