6-Dehydro-19-nortestosterone - ≥95% , CAS No.14531-84-1

CAS: 14531-84-1 Cat. No.: D952688 Molecular Weight: 272.39 EC Number: 700-803-2 PubChem CID: 14752703

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC12CCC3C4CCC(=O)C=C4C=CC3C1CCC2O
• IUPAC Name: (8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• InChIKey: HFLHHQWDPZNOPI-IZPLOLCNSA-N
• INCHI: 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,4,10,13-17,20H,3,5-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1
• Isomeric SMILES: C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4C=C[C@H]3[C@@H]1CC[C@@H]2O
• PubChem CID: 14752703
• Molecular Weight: 272.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrogens and derivatives
• Alternative Parents: 3-oxosteroids 17-hydroxysteroids Cyclohexenones Secondary alcohols Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Estrogen-skeleton - 17-hydroxysteroid - Oxosteroid - Hydroxysteroid - 3-oxosteroid - Cyclohexenone - Cyclic alcohol - Cyclic ketone - Secondary alcohol - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
• 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: 272.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 272.178 Da
• Monoisotopic Mass: 272.178 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 504.000
• 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