Theviridoside , CAS No.23407-76-3

CAS: 23407-76-3 Cat. No.: T1330595 Formule: C₁₇H₂₄O₁₁ Poids moléculaire: 404.37 PubChem CID: 179396

Storage

Room temperature

Shipped In

Normal

Specifications

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

Sourires canoniques

COC(=O)C1=COC(C2C1(CC=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O

IUPAC Name

methyl (1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate

InChIKey

LDBMLOLBWUOZGG-DOFVRBEMSA-N

INCHI

1S/C17H24O11/c1-25-14(23)8-6-26-15(10-7(4-18)2-3-17(8,10)24)28-16-13(22)12(21)11(20)9(5-19)27-16/h2,6,9-13,15-16,18-22,24H,3-5H2,1H3/t9-,10+,11-,12+,13-,15+,16+,17+/m1/s1

Isomères SMILES

COC(=O)C1=CO[C@H]([C@H]2[C@@]1(CC=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

PubChem CID

179396

Poids moléculaire

404.37

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: Iridoid O-glycosides
• Alternative Parents: Hexoses O-glycosyl compounds Iridoids and derivatives Bicyclic monoterpenoids Oxanes Methyl esters Vinylogous esters Enoate esters Tertiary alcohols Secondary alcohols Polyols Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Iridoid o-glycoside - Hexose monosaccharide - Glycosyl compound - Iridoid-skeleton - O-glycosyl compound - Bicyclic monoterpenoid - Monoterpenoid - Monosaccharide - Oxane - Methyl ester - Tertiary alcohol - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Vinylogous ester - Secondary alcohol - Carboxylic acid ester - Polyol - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Acetal - Organoheterocyclic compound - Organic oxide - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Primary alcohol - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid 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

Propriétés chimiques et physiques

• Point d'éclair (°F): Not applicable
• Point d'éclair (°C): Not applicable
• Poids moléculaire: 404.400 g/mol
• XLogP3: -2.900
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 404.132 Da
• Monoisotopic Mass: 404.132 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 661.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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