β-Zearalanol - Moligand™, ≥99% , CAS No.42422-68-4

CAS: 42422-68-4 Cat. No.: T1363866 Fórmula: C₁₈H₂₆O₅ Peso molecular: 322.4 Número EC: 636-982-8 PubChem CID: 65434

GRADE & PURITY Moligand™, ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificaciones y pureza

Moligand™, ≥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.

Grado

Moligand™

Pureza

≥99%

Nombres e identificadores

Sonrisas canónicas

CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O

IUPAC Name

(4S,8S)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one

InChIKey

DWTTZBARDOXEAM-JSGCOSHPSA-N

INCHI

1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1

Isómeros SMILES

C[C@H]1CCC[C@H](CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O

WGK Alemania

3

PubChem CID

65434

Peso molecular

322.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Macrolides and analogues

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Macrolides and analogues
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolides and analogues
• Alternative Parents: Hydroxybenzoic acid derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Secondary alcohols Lactones Carboxylic acid esters Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Macrolide - Dihydroxybenzoic acid - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Vinylogous acid - Carboxylic acid ester - Lactone - Secondary alcohol - Carboxylic acid derivative - Polyol - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
• External Descriptors: macrolide

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

• Sensibilidad: Light sensitive ；Moisture sensitive
• Peso molecular: 322.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 322.178 Da
• Monoisotopic Mass: 322.178 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 372.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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