Nortracheloside - ≥98% , CAS No.33464-78-7

CAS: 33464-78-7 Cat. No.: N956910 PubChem CID: 45482323

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O

IUPAC Name

(3S,4S)-3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

InChIKey

VXYKGOAXVHSLDD-PTHUBMCESA-N

INCHI

1S/C26H32O12/c1-34-18-8-13(3-5-16(18)28)7-15-12-36-25(32)26(15,33)10-14-4-6-17(19(9-14)35-2)37-24-23(31)22(30)21(29)20(11-27)38-24/h3-6,8-9,15,20-24,27-31,33H,7,10-12H2,1-2H3/t15-,20+,21+,22-,23+,24+,26-/m0/s1

Isomeri SMILES

COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O

PubChem CID

45482323

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Classe Lignan glycosides

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Classe: Lignan glycosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Lignan glycosides
• Alternative Parents: Dibenzylbutyrolactone lignans Lignan lactones Phenolic glycosides Fatty acyl glycosides of mono- and disaccharides Alkyl glycosides O-glycosyl compounds Methoxyphenols Anisoles Phenoxy compounds Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Oxanes Gamma butyrolactones Monosaccharides Tertiary alcohols Oxolanes Carboxylic acid esters Secondary alcohols Oxacyclic compounds Acetals Polyols Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Lignan glycoside - Dibenzylbutyrolactone - Tetrahydrofuran lignan - 9,9p-epoxylignan - Furanoid lignan - Lignan lactone - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - Phenolic glycoside - Alkyl glycoside - O-glycosyl compound - Glycosyl compound - Methoxyphenol - Phenol ether - Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Gamma butyrolactone - Monosaccharide - Oxane - Tertiary alcohol - Oxolane - Lactone - Secondary alcohol - Carboxylic acid ester - Acetal - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Polyol - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Organic oxide - Primary alcohol - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 536.500 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 536.189 Da
• Monoisotopic Mass: 536.189 Da
• Topological Polar Surface Area: 185.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 783.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 33464-78-7. InChIKey VXYKGOAXVHSLDD-PTHUBMCESA-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.