Epostane , CAS No.80471-63-2

CAS: 80471-63-2 Cat. No.: E334445 Fórmula: C₂₂H₃₁NO₃ Peso molecular: 357.49 PubChem CID: 6917713

Synonyms

4,5-EPOXY-3,17-DIHYDROXY-4,17-DIMETHYLANDROST-2-ENE-2-CARBONITRI | WIN 32729 | UNII-6375T36951 | CETKWEWBSMKADK-GSXVSZIWSA-N | Win-32729 | SCHEMBL8577627 | Epostanum | EPOSTANE [MI] | Epostane [USAN:INN:BAN] | EPOSTANE [USAN] | 4,5-epoxy-3,17-dihydroxy-4,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Epostane is a 3β-HSD (3β-Hydroxysteroid dehydrogenase) inhibitor and a derivative of trilostane. Epostane is also an interceptive.

Especificaciones

Sinónimos

4,5-EPOXY-3,17-DIHYDROXY-4,17-DIMETHYLANDROST-2-ENE-2-CARBONITRI | WIN 32729 | UNII-6375T36951 | CETKWEWBSMKADK-GSXVSZIWSA-N | Win-32729 | SCHEMBL8577627 | Epostanum | EPOSTANE [MI] | Epostane [USAN:INN:BAN] | EPOSTANE [USAN] | 4,5-epoxy-3,17-dihydroxy-4,

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

pKa

pKₐ: 9.87 (Predicted)

Nombres e identificadores

Sonrisas canónicas

CC12CCC3C(C1CCC2(C)O)CCC45C3(CC(=C(C4(O5)C)O)C#N)C

IUPAC Name

(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile

InChIKey

CETKWEWBSMKADK-GSXVSZIWSA-N

INCHI

1S/C22H31NO3/c1-18-8-6-16-14(15(18)7-9-20(18,3)25)5-10-22-19(16,2)11-13(12-23)17(24)21(22,4)26-22/h14-16,24-25H,5-11H2,1-4H3/t14-,15-,16-,18-,19+,20-,21+,22-/m0/s1

Isómeros SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@]45[C@@]3(CC(=C([C@]4(O5)C)O)C#N)C

RTECS

BV8087520

PubChem CID

6917713

Peso molecular

357.49

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrane steroids
• Alternative Parents: Tertiary alcohols Cyclic alcohols and derivatives Oxacyclic compounds Nitriles Epoxides Enols Dialkyl ethers Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Estrane-skeleton - Cyclic alcohol - Tertiary alcohol - Dialkyl ether - Enol - Oxirane - Ether - Carbonitrile - Nitrile - Organoheterocyclic compound - Oxacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO, methanol, chloroform, and pyridine.
• Índice de refracción: n20D1.60 (Predicted)
• Rotación específica [α]: α20/D +76.1°, c = 0.31 in pyridine
• Punto de ebullición (°C): ~495.0° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 98-102° C
• Peso molecular: 357.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 357.23 Da
• Monoisotopic Mass: 357.23 Da
• Topological Polar Surface Area: 76.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 782.000
• 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