Triptoquinone B , CAS No.142937-50-6

CAS: 142937-50-6 Cat. No.: T1005261 PubChem CID: 11724191

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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.

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1=CC(=O)C2=C(C1=O)CCC3C2(CCC(=O)C3(C)CO)C
• IUPAC Name: (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
• InChIKey: RYYRZMIBKOKIRO-UIAACRFSSA-N
• INCHI: 1S/C20H26O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15,21H,5-8,10H2,1-4H3/t15-,19+,20-/m1/s1
• Isómeros SMILES: CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC(=O)[C@]3(C)CO)C
• CAS alternativo: 142937-50-6
• PubChem CID: 11724191

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: Diterpenoids Hydrophenanthrenes Cyclic ketones Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Abietane diterpenoid - Diterpenoid - Oxosteroid - 4-oxosteroid - Phenanthrene - Hydrophenanthrene - Ketone - Cyclic ketone - Primary alcohol - Alcohol - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic 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: 330.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 330.183 Da
• Monoisotopic Mass: 330.183 Da
• Topological Polar Surface Area: 71.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 696.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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