Ingenol Mebutate - ≥98% , CAS No.75567-37-2

CAS: 75567-37-2 Cat. No.: I769904 Peso molecular: 430.53 Número EC: 688-125-2 PubChem CID: 6918670

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Ingenol Mebutate (PEP 005) is present in the sap of Euphorbiaceae and is a cell death inducer.

Specifications

Especificaciones y pureza

≥98%

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

≥98%

Propiedades del producto

• ALogP: 2

Nombres e identificadores

• Sonrisas canónicas: CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C
• IUPAC Name: [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
• InChIKey: VDJHFHXMUKFKET-WDUFCVPESA-N
• INCHI: 1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1
• Isómeros SMILES: C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C
• PubChem CID: 6918670
• Peso molecular: 430.53

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Tigliane and ingenane diterpenoids
• Alternative Parents: Fatty acid esters Tertiary alcohols Enoate esters Secondary alcohols Ketones Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Ingenane diterpenoid - Fatty acid ester - Fatty acyl - Tertiary alcohol - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Ketone - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Primary alcohol - Organooxygen compound - Organic oxygen compound - Alcohol - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.
• 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: 430.500 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 430.236 Da
• Monoisotopic Mass: 430.236 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 926.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1