Acetylstrophanthidin - ≥98% , CAS No.60-38-8

CAS: 60-38-8 Cat. No.: A1035728 Fórmula: C₂₅H₃₄O₇ Peso molecular: 446.500 Número EC: 200-474-0

CALIDAD & PUREZA ≥98%

Storage

Room temperature

Especificaciones

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O

IUPAC Name

[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

InChIKey

JLZAERUVCODZQO-VWCUIIQSSA-N

INCHI

1S/C25H34O7/c1-15(27)32-17-3-8-23(14-26)19-4-7-22(2)18(16-11-21(28)31-13-16)6-10-25(22,30)20(19)5-9-24(23,29)12-17/h11,14,17-20,29-30H,3-10,12-13H2,1-2H3/t17-,18+,19-,20+,22+,23-,24-,25-/m0/s1

Peso molecular

446.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Cardenolides and derivatives
• Alternative Parents: Steroid esters 19-oxosteroids 14-hydroxysteroids Dicarboxylic acids and derivatives Butenolides Tertiary alcohols Enoate esters Lactones Cyclic alcohols and derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cardanolide-skeleton - Steroid ester - 19-oxosteroid - 14-hydroxysteroid - 5-hydroxysteroid - Hydroxysteroid - Oxosteroid - 2-furanone - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Tertiary alcohol - Enoate ester - Cyclic alcohol - Dihydrofuran - Carboxylic acid ester - Lactone - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aldehyde - Alcohol - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cardenolides and derivatives. These are steroid lactones containing a furan-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.
• External Descriptors: acetate ester

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: 446.500 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 446.23 Da
• Monoisotopic Mass: 446.23 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 882.000
• 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