9-Hydroxy-4-androstene-3，17-dione - ≥98% , CAS No.560-62-3

CAS: 560-62-3 Cat. No.: H724731 Peso molecular: 302.41 Número EC: 611-349-9 PubChem CID: 10425017

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC12CCC3(C(C1CCC2=O)CCC4=CC(=O)CCC43C)O
• IUPAC Name: (8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
• InChIKey: SNMVJSSWZSJOGL-PLOWYNNNSA-N
• INCHI: 1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1
• Isómeros SMILES: C[C@]12CC[C@]3([C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@@]43C)O
• PubChem CID: 10425017
• Peso molecular: 302.41

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Androstane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Androgens and derivatives
• Alternative Parents: 3-oxo delta-4-steroids 17-oxosteroids Delta-4-steroids Cyclohexenones Tertiary alcohols Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Androgen-skeleton - 3-oxo-delta-4-steroid - 3-oxosteroid - Oxosteroid - 17-oxosteroid - Delta-4-steroid - Cyclohexenone - Cyclic alcohol - Tertiary alcohol - Cyclic ketone - Ketone - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Alcohol - Organooxygen compound - Organic oxide - Aliphatic homopolycyclic compound
• Descripción: 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: 3-oxo Delta(4)-steroid - 17-oxo steroid - 9-hydroxy steroid

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: 302.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 302.188 Da
• Monoisotopic Mass: 302.188 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 591.000
• 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

Referencias

1. Zhikuan Wang, Hailiang Qiu, Yulong Chen, Xuemin Chen, Chunhua Fu, Longjiang Yu.  (2024)  Microbial metabolism of diosgenin by a novel isolated Mycolicibacterium sp. HK-90: A promising biosynthetic platform to produce 19-carbon and 21-carbon steroids.  Microbial Biotechnology,  17  (2): (e14415).  [PMID:38381074] [10.1111/1751-7915.14415]