12-Oxospirostan-3-yl acetate , CAS No.225767

CAS: 225767 Cat. No.: O939312 Peso molecular: 472.700

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC(=O)C)C)C)C)OC1
• IUPAC Name: (5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate
• InChIKey: CVKZWRTYHCDWTE-UHFFFAOYSA-N
• INCHI: 1S/C29H44O5/c1-16-8-11-29(32-15-16)17(2)26-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)9-10-27(19,4)22(21)14-25(31)28(23,26)5/h16-17,19-24,26H,6-15H2,1-5H3
• Peso molecular: 472.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Spirostanes and derivatives Steroid esters Oxosteroids Ketals Oxanes Tetrahydrofurans Ketones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Spirostane skeleton - Steroid ester - 12-oxosteroid - Oxosteroid - Steroid - Ketal - Oxane - Tetrahydrofuran - Carboxylic acid ester - Ketone - Monocarboxylic acid or derivatives - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• 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: 472.700 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 472.319 Da
• Monoisotopic Mass: 472.319 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 871.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 12
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1