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

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

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
    • Class Lignan glycosides

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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