4-Androsten-3-One-5-Ene-17-Carboxylic Acid - ≥98% , CAS No.302-97-6

CAS: 302-97-6 Cat. No.: A192627 Peso molecular: 316.43 Número EC: 414-990-0

GRADE & PURITY ≥98%

Synonyms

3-Oxo-4-Androstene-17-Carboxylicacid | BRN 3121673 | UNII-66D92MGC8M | 3-oxoandrost-4-ene-17beta-carboxylic acid | BCP18133 | AD-ACID | 4-Androsten-3-one-5-ene-17-carboxylic acid | Androst-4-ene-17-beta-carboxylic acid, 3-oxo- | Dactolisib tosylate [USAN]

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-Oxo-4-Androstene-17-Carboxylicacid | BRN 3121673 | UNII-66D92MGC8M | 3-oxoandrost-4-ene-17beta-carboxylic acid | BCP18133 | AD-ACID | 4-Androsten-3-one-5-ene-17-carboxylic acid | Androst-4-ene-17-beta-carboxylic acid, 3-oxo- | Dactolisib tosylate [USAN]

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488187180
• Sonrisas canónicas: CC12CCC3C(C1CCC2C(=O)O)CCC4=CC(=O)CCC34C
• IUPAC Name: (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• InChIKey: YQACAXHKQZCEOI-UDCWSGSHSA-N
• INCHI: 1S/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23)/t14-,15-,16-,17+,19-,20-/m0/s1
• Isómeros SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CCC4=CC(=O)CC[C@]34C
• Peso molecular: 316.43
• Reaxy-Rn: 2949662
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2949662&ln=

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: Hydroxysteroids 3-oxo delta-4-steroids Delta-4-steroids Cyclohexenones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: 20-hydroxysteroid - Androgen-skeleton - 3-oxo-delta-4-steroid - 3-oxosteroid - Hydroxysteroid - Oxosteroid - Delta-4-steroid - Cyclohexenone - Ketone - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - 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: 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

Propiedades químicas y físicas

• Peso molecular: 316.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 316.204 Da
• Monoisotopic Mass: 316.204 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 592.000
• 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

Referencias

1. Minglei Lu, Qiyi He, Yingying Zhong, Junkang Pan, Zhiting Lao, Mingxia Lin, Tiantian Wang, Xiping Cui, Jinlong Ding, Suqing Zhao.  (2021)  An ultrasensitive colorimetric assay based on a multi-amplification strategy employing Pt/IrO2@SA@HRP nanoflowers for the detection of progesterone in saliva samples.  Analytical Methods,  13  (9): (1164-1171).  [PMID:33599661] [10.1039/D1AY00053E]