Rindoside - ≥97% , CAS No.128420-44-0

CAS: 128420-44-0 Cat. No.: R1227087 PubChem CID: 46174003

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: CC(=O)OCC1C(C(C(C(O1)OC2C(C3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• InChIKey: XINNQYBYFFJBAM-OBOKACSWSA-N
• INCHI: 1S/C35H42O21/c1-5-18-32(49-12-19-31(45)47-10-9-35(18,19)46)56-34-29(51-16(4)39)28(50-15(3)38)27(22(54-34)13-48-14(2)37)55-30(44)17-7-6-8-20(23(17)40)52-33-26(43)25(42)24(41)21(11-36)53-33/h5-8,12,18,21-22,24-29,32-34,36,40-43,46H,1,9-11,13H2,2-4H3/t18-,21+,22+,24+,25-,26+,27+,28-,29+,32-,33+,34-,35+/m0/s1
• Isomères SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@]3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
• PubChem CID: 46174003

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Pentacarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Pentacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pentacarboxylic acids and derivatives
• Alternative Parents: Phenolic glycosides o-Hydroxybenzoic acid esters O-glycosyl compounds Salicylic acid and derivatives Benzoyl derivatives Phenoxy compounds Phenol ethers Sugar acids and derivatives 1-hydroxy-4-unsubstituted benzenoids Delta valerolactones Oxanes Monosaccharides Vinylogous esters Vinylogous acids Tertiary alcohols Enoate esters Secondary alcohols Oxacyclic compounds Polyols Acetals Hydrocarbon derivatives Carbonyl compounds Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pentacarboxylic acid or derivatives - Phenolic glycoside - O-hydroxybenzoic acid ester - O-glycosyl compound - Glycosyl compound - Salicylic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Phenol ether - Benzoyl - Delta valerolactone - Phenol - Delta_valerolactone - Sugar acid - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Monosaccharide - Monocyclic benzene moiety - Oxane - Vinylogous ester - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary alcohol - Lactone - Carboxylic acid ester - Secondary alcohol - Acetal - Organoheterocyclic compound - Oxacycle - Polyol - Organic oxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.
• External Descriptors: glycoside

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: 798.700 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 16
• Exact Mass: 798.222 Da
• Monoisotopic Mass: 798.222 Da
• Topological Polar Surface Area: 299.000 Ų
• Heavy Atom Count: 56
• Formal Charge: 0
• Complexity: 1500.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 128420-44-0. InChIKey XINNQYBYFFJBAM-OBOKACSWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.