Testosterone benzoate - ≥98% , CAS No.2088-71-3

CAS: 2088-71-3 Cat. No.: T770148 Número EC: 218-232-8 PubChem CID: 101474

GRADE & PURITY ≥98%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC12CCC3C(C1CCC2OC(=O)C4=CC=CC=C4)CCC5=CC(=O)CCC35C
• IUPAC Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
• InChIKey: RZJSCADWIWNGKI-IXKNJLPQSA-N
• INCHI: 1S/C26H32O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,16,20-23H,8-15H2,1-2H3/t20-,21-,22-,23-,25-,26-/m0/s1
• Isómeros SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=CC=C4)CCC5=CC(=O)CC[C@]35C
• CAS alternativo: 2088-71-3
• PubChem CID: 101474

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: Androgens and derivatives 3-oxo delta-4-steroids Delta-4-steroids Benzoic acid esters Benzoyl derivatives Cyclohexenones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Steroid ester - Androgen-skeleton - Androstane-skeleton - 3-oxo-delta-4-steroid - 3-oxosteroid - Oxosteroid - Delta-4-steroid - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Cyclohexenone - Benzenoid - Monocyclic benzene moiety - Ketone - Cyclic ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - 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: 392.500 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 392.235 Da
• Monoisotopic Mass: 392.235 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 717.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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