Alborixin - ≥95% , CAS No.57760-36-8

CAS: 57760-36-8 Cat. No.: A1272137 Formule: C₄₈H₈₄O₁₄ Poids moléculaire: 885.2

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Type d'action

INHIBITOR

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CC[C@H]1[C@](CC[C@@H](O1)[C@@]2(C[C@H]([C@@](O2)([C@@]3(CC[C@H](O3)[C@H]([C@]4([C@@H](C[C@@H]([C@H](O4)C[C@@]5([C@H](CC[C@@H](O5)[C@@H](C)[C@@H](C[C@H]6[C@@H](C[C@@H]([C@H](O6)[C@@H](C)C(=O)O)C)C)O)C)O)C)C)O)O)C)O)C)C)(C)O
• IUPAC Name: (2R)-2-[(2S,3S,5R,6S)-6-[(2R,3S)-3-[(2R,5S,6R)-6-[[(2R,3S,5R,6R)-6-[(R)-[(2S,5S)-5-[(2R,3R,5S)-5-[(2R,5R,6S)-6-ethyl-5-hydroxy-5-methyloxan-2-yl]-2-hydroxy-3,5-dimethyloxolan-2-yl]-5-methyloxolan-2-yl]-hydroxymethyl]-6-hydroxy-3,5-dimethyloxan-2-yl]methyl]-6-hydroxy-5-methyloxan-2-yl]-2-hydroxybutyl]-3,5-dimethyloxan-2-yl]propanoic acid
• InChIKey: WWDHGOLBPBWCNJ-GXXSWWTOSA-N
• INCHI: 1S/C48H84O14/c1-13-38-43(10,53)18-17-39(58-38)44(11)23-30(7)48(56,62-44)45(12)19-16-35(59-45)41(50)47(55)29(6)21-26(3)37(61-47)24-46(54)28(5)14-15-34(60-46)31(8)33(49)22-36-25(2)20-27(4)40(57-36)32(9)42(51)52/h25-41,49-50,53-56H,13-24H2,1-12H3,(H,51,52)/t25-,26+,27+,28+,29-,30-,31+,32-,33-,34-,35+,36+,37-,38+,39-,40+,41-,43-,44+,45+,46-,47-,48-/m1/s1
• Poids moléculaire: 885.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene glycosides
• Alternative Parents: Diterpenoids C-glycosyl compounds Oxanes Tetrahydrofurans Tertiary alcohols Secondary alcohols Hemiacetals Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Diterpene glycoside - Diterpenoid - C-glycosyl compound - Glycosyl compound - Oxane - Tetrahydrofuran - Tertiary alcohol - Hemiacetal - Secondary alcohol - Monocarboxylic acid or derivatives - Oxacycle - Ether - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
• External Descriptors: monocarboxylic acid - cyclic hemiketal - oxolanes - polyether antibiotic

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

Propriétés chimiques et physiques

• Poids moléculaire: 885.200 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 13
• Exact Mass: 884.586 Da
• Monoisotopic Mass: 884.586 Da
• Topological Polar Surface Area: 214.000 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 1550.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 23
• 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