Testosterone tridecanoate , CAS No.488836-58-4

CAS: 488836-58-4 Cat. No.: T961601 分子式: C₃₂H₅₂O₃ 分子量: 484.800 EC番号: 884-474-1

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: CCCCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
• 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] tridecanoate
• InChIKey: MOFKIKISDIQWLD-NQPKZJONSA-N
• INCHI: 1S/C32H52O3/c1-4-5-6-7-8-9-10-11-12-13-14-30(34)35-29-18-17-27-26-16-15-24-23-25(33)19-21-31(24,2)28(26)20-22-32(27,29)3/h23,26-29H,4-22H2,1-3H3/t26-,27-,28-,29-,31-,32-/m0/s1
• 分子量: 484.800

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: 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 Cyclohexenones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Steroid ester - Androgen-skeleton - Androstane-skeleton - 3-oxosteroid - 3-oxo-delta-4-steroid - Oxosteroid - Delta-4-steroid - Cyclohexenone - Ketone - Carboxylic acid ester - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 484.800 g/mol
• XLogP3: 9.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 13
• Exact Mass: 484.392 Da
• Monoisotopic Mass: 484.392 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 769.000
• 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