Nigakihemiacetal B - ≥95% , CAS No.76-77-7

CAS: 76-77-7 Cat. No.: N1034891 Número EC: 111-841-9 PubChem CID: 283906

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(O3)O)C)OC)C)C)OC
• IUPAC Name: 11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
• InChIKey: BDQNCUODBJZKIY-UHFFFAOYSA-N
• INCHI: 1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3
• Isómeros SMILES: CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(O3)O)C)OC)C)C)OC
• CAS alternativo: 76-77-7
• PubChem CID: 283906
• Número NSC: 139168

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Quassinoids
• Alternative Parents: Naphthopyrans Naphthalenes Cyclohexenones Pyrans Oxanes Hemiacetals Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Quassinoid - Naphthopyran - Naphthalene - Cyclohexenone - Oxane - Pyran - Ketone - Hemiacetal - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxide - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring.
• 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: 390.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 390.204 Da
• Monoisotopic Mass: 390.204 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 797.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 8
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1