Methyl 3-oxo-4-androstene-17beta-carboxylate - ≥98% , CAS No.2681-55-2

CAS: 2681-55-2 Cat. No.: M696093 EC Number: 608-002-9 PubChem CID: 165014

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC12CCC3C(C1CCC2C(=O)OC)CCC4=CC(=O)CCC34C
• IUPAC Name: methyl (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-carboxylate
• InChIKey: XWFWMYFLNHTEBF-YFWFAHHUSA-N
• INCHI: 1S/C21H30O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h12,15-18H,4-11H2,1-3H3/t15-,16-,17-,18+,20-,21-/m0/s1
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)OC)CCC4=CC(=O)CC[C@]34C
• Alternate CAS: 2681-55-2
• PubChem CID: 165014

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 delta-4-steroids Delta-4-steroids Cyclohexenones Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Androgen-skeleton - 3-oxo-delta-4-steroid - 3-oxosteroid - Oxosteroid - Delta-4-steroid - Cyclohexenone - Methyl ester - Cyclic ketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aliphatic homopolycyclic 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: 330.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 330.219 Da
• Monoisotopic Mass: 330.219 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 606.000
• 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