Cortol - ≥95% , CAS No.516-38-1

CAS: 516-38-1 Cat. No.: C1029834 Formule: C₂₁H₃₆O₅ Poids moléculaire: 368.500

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4([C@H](CO)O)O)C)O)O
• IUPAC Name: (3R,5R,8S,9S,10S,11S,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol
• InChIKey: FFPUNPBUZDTHJI-XPOJVAQCSA-N
• INCHI: 1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18-,19+,20+,21+/m1/s1
• Poids moléculaire: 368.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Hydroxysteroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Hydroxysteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 21-hydroxysteroids
• Alternative Parents: Gluco/mineralocorticoids, progestogins and derivatives 3-alpha-hydroxysteroids 17-hydroxysteroids 11-beta-hydroxysteroids Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Polyols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 21-hydroxysteroid - Pregnane-skeleton - 3-hydroxysteroid - 11-beta-hydroxysteroid - 11-hydroxysteroid - 3-alpha-hydroxysteroid - 17-hydroxysteroid - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Polyol - Primary alcohol - Organooxygen compound - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
• External Descriptors: 21-hydroxy steroid

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

Propriétés chimiques et physiques

• Poids moléculaire: 368.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 368.256 Da
• Monoisotopic Mass: 368.256 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 555.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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