Dexamethasone Valerate - ≥95% , CAS No.33755-46-3

CAS: 33755-46-3 Cat. No.: D1352458 Formule: C₂₇H₃₇FO₆ Poids moléculaire: 476.58 Numéro CE: 251-669-2 PubChem CID: 63047

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CCCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CO
• IUPAC Name: [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
• InChIKey: SNHRLVCMMWUAJD-OMPPIWKSSA-N
• INCHI: 1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19+,20+,21+,24+,25+,26+,27+/m1/s1
• Isomères SMILES: CCCCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CO
• PubChem CID: 63047
• Poids moléculaire: 476.58

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 Steroid esters 20-oxosteroids 11-beta-hydroxysteroids 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Alpha-acyloxy ketones Alpha-hydroxy ketones Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Cyclic ketones Fluorohydrins Monocarboxylic acids and derivatives Primary alcohols Organofluorides Alkyl fluorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 21-hydroxysteroid - Pregnane-skeleton - Steroid ester - 20-oxosteroid - 3-oxo-delta-1,4-steroid - 3-oxosteroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - Oxosteroid - 9-halo-steroid - Halo-steroid - Delta-1,4-steroid - Alpha-acyloxy ketone - Alpha-hydroxy ketone - Cyclic alcohol - Carboxylic acid ester - Cyclic ketone - Secondary alcohol - Fluorohydrin - Halohydrin - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Primary alcohol - Alcohol - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Alkyl fluoride - Organohalogen compound - Alkyl halide - 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: 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

Propriétés chimiques et physiques

• Poids moléculaire: 476.600 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 476.257 Da
• Monoisotopic Mass: 476.257 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 957.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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