Withanoside IV - ≥95% , CAS No.362472-81-9

CAS: 362472-81-9 Cat. No.: W350940 Peso molecular: 782.91 PubChem CID: 71312551

GRADE & PURITY ≥95%

Synonyms

(1α,3β,22R)-3-[(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-1,22,27-trihydroxy-ergosta-5,24-dien-26-oic acid δ-lactone

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

(1α, 3β, 22R)-3-[(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-1, 22, 27-trihydroxy-ergosta-5, 24-dien-26-oic acid δ-lactone

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)C)CO
• IUPAC Name: (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
• InChIKey: VUQQGHSDHGOYRH-IFUSOADVSA-N
• INCHI: 1S/C40H62O15/c1-17-11-26(53-36(50)22(17)14-41)18(2)23-7-8-24-21-6-5-19-12-20(13-29(43)40(19,4)25(21)9-10-39(23,24)3)52-38-35(49)33(47)31(45)28(55-38)16-51-37-34(48)32(46)30(44)27(15-42)54-37/h5,18,20-21,23-35,37-38,41-49H,6-16H2,1-4H3/t18-,20+,21-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-/m0/s1
• Isómeros SMILES: CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)CO
• PubChem CID: 71312551
• Peso molecular: 782.91

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Steroids and steroid derivatives
      • Subclass Steroid lactones
        • Level5 Withanolides and derivatives
          • Level6 Withanolide glycosides and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Withanolides and derivatives
• Direct Parent: Withanolide glycosides and derivatives
• Alternative Parents: Diterpene glycosides Steroidal glycosides Diterpene lactones 1-hydroxysteroids Delta-5-steroids Diterpenoids O-glycosyl compounds Disaccharides Dihydropyranones Oxanes Enoate esters Secondary alcohols Cyclic alcohols and derivatives Lactones Acetals Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Withanolide-glycoside - Diterpene glycoside - 26-hydroxysteroid - Steroidal glycoside - Diterpene lactone - Diterpenoid - 1-hydroxysteroid - Hydroxysteroid - Delta-5-steroid - Terpene glycoside - Disaccharide - Glycosyl compound - O-glycosyl compound - Dihydropyranone - Pyran - Oxane - Enoate ester - Cyclic alcohol - Alpha,beta-unsaturated carboxylic ester - Secondary alcohol - Carboxylic acid ester - Lactone - Oxacycle - Acetal - Carboxylic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Polyol - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Primary alcohol - Carbonyl group - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as withanolide glycosides and derivatives. These are withanolides in which at least one hydroxyl group is glycosylated.
• 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

Propiedades químicas y físicas

• Sensibilidad: Hygroscopic
• Peso molecular: 782.900 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 9
• Exact Mass: 782.409 Da
• Monoisotopic Mass: 782.409 Da
• Topological Polar Surface Area: 245.000 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 1470.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 20
• 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