Vilaprisan - ≥99% , CAS No.1262108-14-4

CAS: 1262108-14-4 Cat. No.: V1324072 Peso molecular: 544.6 Número EC: 889-807-4 PubChem CID: 50915138

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificaciones y pureza

≥99%

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.

Pureza

≥99%

Propiedades del producto

• ALogP: 4.1

Nombres e identificadores

• Sonrisas canónicas: CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C(C(F)(F)F)(F)F)O)C5=CC=C(C=C5)S(=O)(=O)C
• IUPAC Name: (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• InChIKey: JUFWQQVHQFDUOD-ANRPBIDPSA-N
• INCHI: 1S/C27H29F5O4S/c1-24-14-21(15-3-7-18(8-4-15)37(2,35)36)23-19-10-6-17(33)13-16(19)5-9-20(23)22(24)11-12-25(24,34)26(28,29)27(30,31)32/h3-4,7-8,13,20-22,34H,5-6,9-12,14H2,1-2H3/t20-,21+,22-,24-,25-/m0/s1
• Isómeros SMILES: C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C(C(F)(F)F)(F)F)O)C5=CC=C(C=C5)S(=O)(=O)C
• CAS alternativo: 1262108-14-4
• PubChem CID: 50915138
• Términos de entrada MeSH: BAY 1002670;vilaprisan
• Peso molecular: 544.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Oxosteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxosteroids
• Alternative Parents: Halogenated steroids 3-oxosteroids 17-hydroxysteroids Benzenesulfonyl compounds Cyclohexenones Tertiary alcohols Sulfones Fluorohydrins Cyclic alcohols and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 3-oxosteroid - 20-halo-steroid - Halo-steroid - 17-hydroxysteroid - Hydroxysteroid - Oxosteroid - Benzenesulfonyl group - Cyclohexenone - Monocyclic benzene moiety - Benzenoid - Cyclic alcohol - Tertiary alcohol - Sulfonyl - Sulfone - Ketone - Halohydrin - Cyclic ketone - Fluorohydrin - Organofluoride - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Organosulfur compound - Alkyl fluoride - Alkyl halide - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid 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

Propiedades químicas y físicas

• Peso molecular: 544.600 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 544.171 Da
• Monoisotopic Mass: 544.171 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 1140.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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