5a-Androst-3-en-17-one , CAS No.14935-81-0

CAS: 14935-81-0 Cat. No.: A669167 Molecular Weight: 272.4 PubChem CID: 11807837

Synonyms

5a-Androst-3-en-17-one | 5alpha-androst-3-en-17-one | (5alpha)-androst-3-en-17-one | CHEBI:86393 | Androst-3-en-17-one, (5alpha)- | (5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one | QR7BMS5XDS

Storage

Room temperature

Specifications

Synonyms

5a-Androst-3-en-17-one | 5alpha-androst-3-en-17-one | (5alpha)-androst-3-en-17-one | CHEBI:86393 | Androst-3-en-17-one, (5alpha)- | (5S, 8R, 9S, 10S, 13S, 14S)-10, 13-dimethyl-1, 2, 5, 6, 7, 8, 9, 11, 12, 14, 15, 16-dodecahydrocyclopenta[a]phenanthren-17-one | QR7BMS5XDS

Storage

Room temperature

Product Properties

• ALogP: 4.9

Names and Identifiers

• Canonical Smiles: CC12CCC=CC1CCC3C2CCC4(C3CCC4=O)C
• IUPAC Name: (5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• InChIKey: RJWNCDOWHNLVPF-HKQXQEGQSA-N
• INCHI: 1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3,5,13-16H,4,6-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1
• Isomeric SMILES: C[C@]12CCC=C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
• PubChem CID: 11807837
• Molecular Weight: 272.4

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: Androstane steroids
• Alternative Parents: 17-oxosteroids Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Androstane-skeleton - Oxosteroid - 17-oxosteroid - 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 androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton.
• External Descriptors: C19 steroids (androgens) and derivatives

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 (3 Activities)

Discover Target: CYP19A1

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

CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)

Discover Target: CYP19A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PC-3 (62116 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NCI-H1299 (3248 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

WiDr (1835 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 272.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 272.214 Da
• Monoisotopic Mass: 272.214 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 464.000
• 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