Finasteride Carboxaldehyde - ≥95% , CAS No.154387-61-8

CAS: 154387-61-8 Cat. No.: F412994 Molecular Weight: 386.53 PubChem CID: 15230774

GRADE & PURITY ≥95%

Synonyms

Finasteride Carboxaldehyde|154387-61-8|(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methyl-1-oxopropan-2-yl)-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide|DTXSID60570310|AS-78283|D93379|(4aR,4bS,6aS,7S,9aS,9bS,1

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Information

Finasteride Carboxaldehyde is a metabolite of Finasteride in human bile (M2 metabolite) that can be used for proteomics research.

Specifications

Synonyms

Finasteride Carboxaldehyde | 154387-61-8 | (1S, 3aS, 3bS, 5aR, 9aR, 9bS, 11aS)-9a, 11a-dimethyl-N-(2-methyl-1-oxopropan-2-yl)-7-oxo-1, 2, 3, 3a, 3b, 4, 5, 5a, 6, 9b, 10, 11-dodecahydroindeno[5, 4-f]quinoline-1-carboxamide | DTXSID60570310 | AS-78283 | D93379 | (4aR, 4bS, 6aS, 7S, 9aS, 9bS, 1

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Finasteride Carboxaldehyde is a metabolite of Finasteride in human bile (M2 metabolite) that can be used for proteomics research.

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC12CCC3C(C1CCC2C(=O)NC(C)(C)C=O)CCC4C3(C=CC(=O)N4)C
• IUPAC Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methyl-1-oxopropan-2-yl)-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
• InChIKey: GWKLHNVFRBYLTN-WSBQPABSSA-N
• INCHI: 1S/C23H34N2O3/c1-21(2,13-26)25-20(28)17-7-6-15-14-5-8-18-23(4,12-10-19(27)24-18)16(14)9-11-22(15,17)3/h10,12-18H,5-9,11H2,1-4H3,(H,24,27)(H,25,28)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C=O)CC[C@@H]4[C@@]3(C=CC(=O)N4)C
• PubChem CID: 15230774
• Molecular Weight: 386.53

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-oxo-5-alpha-steroids 3-oxo-4-azasteroids 4-azasteroids and derivatives Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Androgen-skeleton - 3-oxosteroid - 3-oxo-4-azasteroid - 3-oxo-5-alpha-steroid - Oxosteroid - 4-azasteroid - Azasteroid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Aldehyde - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aliphatic heteropolycyclic 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: 386.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 386.257 Da
• Monoisotopic Mass: 386.257 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 729.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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