Androsta-4,6-diene-3,17-dione , CAS No.633-34-1

CAS: 633-34-1 Cat. No.: A667845 Molecular Weight: 284.4 PubChem CID: 12452

Synonyms

ANDROSTA-4,6-DIENE-3,17-DIONE | 6-Dehydroandrostenedione | 7RS0NIL39S | (8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione | 4,6-ANDROSTADIEN-3,17-DIONE | BRN 2060419 | 4,6-Androstadiene-3,17-dione |

Storage

Room temperature

Specifications

Synonyms

ANDROSTA-4, 6-DIENE-3, 17-DIONE | 6-Dehydroandrostenedione | 7RS0NIL39S | (8R, 9S, 10R, 13S, 14S)-10, 13-dimethyl-2, 8, 9, 11, 12, 14, 15, 16-octahydro-1H-cyclopenta[a]phenanthrene-3, 17-dione | 4, 6-ANDROSTADIEN-3, 17-DIONE | BRN 2060419 | 4, 6-Androstadiene-3, 17-dione |

Storage

Room temperature

Product Properties

• ALogP: 2.8

Names and Identifiers

• Canonical Smiles: CC12CCC3C(C1CCC2=O)C=CC4=CC(=O)CCC34C
• IUPAC Name: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
• InChIKey: YEWSFUFGMDJFFG-QAGGRKNESA-N
• INCHI: 1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,11,14-16H,5-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(=O)CC[C@]34C
• PubChem CID: 12452
• Molecular Weight: 284.4

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: 3-oxosteroids 17-oxosteroids Cyclohexenones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Androgen-skeleton - Oxosteroid - 17-oxosteroid - 3-oxosteroid - Cyclohexenone - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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

Associated Targets(Human)

CYP19A1 Tclin Aromatase (1 Activities)

Discover Target: CYP19A1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 284.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 284.178 Da
• Monoisotopic Mass: 284.178 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 584.000
• 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