(6alpha)-6-Bromoandrost-4-ene-3,17-dione , CAS No.61145-67-3

CAS: 61145-67-3 Cat. No.: A1239053 PubChem CID: 53867647

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC12CCC3C(C1CCC2=O)CC(C4=CC(=O)CCC34C)Br
• IUPAC Name: (6S,8R,9S,10R,13S,14S)-6-bromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
• InChIKey: HAWQRBIGKRAICT-BMSLSITRSA-N
• INCHI: 1S/C19H25BrO2/c1-18-7-5-11(21)9-15(18)16(20)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16H,3-8,10H2,1-2H3/t12-,13-,14-,16-,18+,19-/m0/s1
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@@H](C4=CC(=O)CC[C@]34C)Br
• Alternate CAS: 61145-67-3
• PubChem CID: 53867647

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Androstane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Androgens and derivatives
• Alternative Parents: Halogenated steroids 3-oxo delta-4-steroids 17-oxosteroids Delta-4-steroids Cyclohexenones Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Androgen-skeleton - 3-oxo-delta-4-steroid - 3-oxosteroid - 6-halo-steroid - Halo-steroid - 17-oxosteroid - Oxosteroid - Delta-4-steroid - Cyclohexenone - Ketone - Cyclic ketone - Organooxygen compound - Organobromide - Organohalogen compound - Alkyl bromide - Carbonyl group - Alkyl halide - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.
• 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: 365.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 364.104 Da
• Monoisotopic Mass: 364.104 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 580.000
• 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