Information
Finasteride Carboxaldehyde is a metabolite of Finasteride in human bile (M2 metabolite) that can be used for proteomics research.
| 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 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| 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 |
| 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 |
