Bruceoside A - ≥98% , CAS No.63306-30-9

CAS: 63306-30-9 Cat. No.: B1302440 PubChem CID: 441789

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC
• IUPAC Name: methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
• InChIKey: AKSGLPBROCFVSE-TUHDNREHSA-N
• INCHI: 1S/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22+,23+,24+,25+,26-,28+,30-,31+,32-/m0/s1
• Isomere SMILES: C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC
• Alternative CAS-Nummer: 63306-30-9
• PubChem CID: 441789
• MeSH-Eintrag: bruceoside A

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Quassinoids
• Alternative Parents: Triterpenoids Naphthopyranone glycosides Fatty acyl glycosides of mono- and disaccharides Hexoses O-glycosyl compounds Naphthalenes Tricarboxylic acids and derivatives Furopyrans Beta hydroxy acids and derivatives Cyclohexenones Delta valerolactones Fatty acid esters Pyranones and derivatives Oxepanes Oxanes Methyl esters Furans Tetrahydrofurans Enoate esters Cyclic alcohols and derivatives Secondary alcohols Acetals Polyols Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Naphthopyranone glycoside - C-20 quassinoid skeleton - Quassinoid - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - Naphthopyranone - Naphthopyran - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Naphthalene - Furopyran - Tricarboxylic acid or derivatives - Beta-hydroxy acid - Delta valerolactone - Fatty acid ester - Delta_valerolactone - Cyclohexenone - Oxepane - Pyranone - Fatty acyl - Oxane - Pyran - Hydroxy acid - Monosaccharide - Cyclic alcohol - Furan - Enoate ester - Methyl ester - Tetrahydrofuran - Alpha,beta-unsaturated carboxylic ester - Ketone - Carboxylic acid ester - Lactone - Cyclic ketone - Secondary alcohol - Organoheterocyclic compound - Acetal - Polyol - Oxacycle - Dialkyl ether - Ether - Carboxylic acid derivative - Carbonyl group - Alcohol - Organooxygen compound - Primary alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Beschreibung: 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: Dammarenes

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 682.700 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 8
• Exact Mass: 682.247 Da
• Monoisotopic Mass: 682.247 Da
• Topological Polar Surface Area: 245.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1440.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 16
• 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