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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros 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
• CAS alternativo: 75219-46-4
• PubChem CID: 6917688
• Términos de entrada MeSH: bestrabucil;KM 2210;KM-2210

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 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