16a-hydroxy-prednisonlone acetate - ≥98% , CAS No.86401-80-1

CAS: 86401-80-1 Cat. No.: A332091 Formule: C₂₃H₃₀O₇ Poids moléculaire: 418.49 Numéro CE: 812-027-2

GRADE & PURITY ≥98%

Synonyms

SCHEMBL7601143 | AKOS025291383 | 16alpha-Hydroxyprednisonlone acetate | DS-18011 | Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11,16,17-trihydroxy-,(11b,16a)- | 2-oxo-2-((8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

SCHEMBL7601143 | AKOS025291383 | 16alpha-Hydroxyprednisonlone acetate | DS-18011 | Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11,16,17-trihydroxy-,(11b,16a)- | 2-oxo-2-((8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,1

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 488198368
• Sourires canoniques: CC(=O)OCC(=O)C1(C(CC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O)O
• IUPAC Name: [2-oxo-2-[(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
• InChIKey: AAMGSJIEPUHTOK-GIMXSRRZSA-N
• INCHI: 1S/C23H30O7/c1-12(24)30-11-19(28)23(29)18(27)9-16-15-5-4-13-8-14(25)6-7-21(13,2)20(15)17(26)10-22(16,23)3/h6-8,15-18,20,26-27,29H,4-5,9-11H2,1-3H3/t15-,16-,17-,18+,20+,21-,22-,23-/m0/s1
• Isomères SMILES: CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O)O
• Poids moléculaire: 418.49
• Reaxy-Rn: 54543167
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=54543167&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: 20-oxosteroids 3-oxo delta-1,4-steroids 17-hydroxysteroids 16-alpha-hydroxysteroids 11-beta-hydroxysteroids Delta-1,4-steroids Alpha-acyloxy ketones Tertiary alcohols Alpha-hydroxy ketones Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Polyols Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 17-hydroxysteroid - 16-hydroxysteroid - 11-hydroxysteroid - 16-alpha-hydroxysteroid - 11-beta-hydroxysteroid - Oxosteroid - Hydroxysteroid - 3-oxosteroid - 3-oxo-delta-1,4-steroid - Delta-1,4-steroid - Alpha-acyloxy ketone - Tertiary alcohol - Cyclic alcohol - Alpha-hydroxy ketone - Cyclic ketone - Secondary alcohol - Ketone - Carboxylic acid ester - Polyol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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 gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
• 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: 418.500 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 418.199 Da
• Monoisotopic Mass: 418.199 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 860.000
• 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