Nimbin - ≥98% , CAS No.5945-86-8

CAS: 5945-86-8 Cat. No.: N1356271 Peso molecular: 540.6 PubChem CID: 108058

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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%

Nombres e identificadores

• Sonrisas canónicas: CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(C4OC(=O)C)C(C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C
• IUPAC Name: methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
• InChIKey: NHOIBRJOQAYBJT-IMGVWCFESA-N
• INCHI: 1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1
• Isómeros SMILES: CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C
• PubChem CID: 108058
• Peso molecular: 540.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Limonoids
• Alternative Parents: Naphthofurans Tricarboxylic acids and derivatives Cyclohexenones Tetrahydrofurans Methyl esters Heteroaromatic compounds Furans Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Limonoid skeleton - Naphthofuran - Tricarboxylic acid or derivatives - Cyclohexenone - Furan - Heteroaromatic compound - Methyl ester - Tetrahydrofuran - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.
• External Descriptors: acetate ester - enone - furans - tetracyclic triterpenoid - cyclic terpene ketone - limonoid

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: 540.600 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 540.236 Da
• Monoisotopic Mass: 540.236 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 1160.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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