Hydrocortamate - ≥98% , CAS No.76-47-1

CAS: 76-47-1 Cat. No.: H694854 EC Number: 200-963-9

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCN(CC)CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
• IUPAC Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(diethylamino)acetate
• InChIKey: FWFVLWGEFDIZMJ-FOMYWIRZSA-N
• INCHI: 1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1
• Isomeric SMILES: CCN(CC)CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O
• Alternate CAS: 76-47-1
• Reaxy-Rn: 2316706
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2316706&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: 20-oxosteroids 11-beta-hydroxysteroids 17-hydroxysteroids 3-oxo delta-4-steroids Delta-4-steroids Alpha amino acid esters Alpha-acyloxy ketones Cyclohexenones Tertiary alcohols Alpha-hydroxy ketones Cyclic alcohols and derivatives Carboxylic acid esters Trialkylamines Secondary alcohols Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-oxo-delta-4-steroid - Oxosteroid - Hydroxysteroid - 3-oxosteroid - 11-beta-hydroxysteroid - 11-hydroxysteroid - 17-hydroxysteroid - Delta-4-steroid - Alpha-amino acid ester - Alpha-amino acid or derivatives - Alpha-acyloxy ketone - Cyclohexenone - Tertiary alcohol - Cyclic alcohol - Alpha-hydroxy ketone - Carboxylic acid ester - Cyclic ketone - Amino acid or derivatives - Ketone - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Alcohol - Organic oxygen compound - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
• External Descriptors: 3-oxo steroid - glycinyl ester - 11beta-hydroxy steroid - 17alpha-hydroxy steroid - glucocorticoid

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 475.600 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 475.293 Da
• Monoisotopic Mass: 475.293 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 880.000
• 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