Euojaponine D - ≥98% , CAS No.128397-42-2

CAS: 128397-42-2 Cat. No.: E1242864 PubChem CID: 182899

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4O)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C)C
• IUPAC Name: [19,22,23-triacetyloxy-21-(acetyloxymethyl)-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate
• InChIKey: ZJRDCQWLAILQHR-UHFFFAOYSA-N
• INCHI: 1S/C41H47NO17/c1-20-15-16-27-26(14-11-17-42-27)37(50)53-18-38(6)28-29(54-22(3)44)33(56-24(5)46)40(19-52-21(2)43)34(58-36(49)25-12-9-8-10-13-25)30(55-23(4)45)32(57-35(20)48)39(7,51)41(40,59-38)31(28)47/h8-14,17,20,28-34,47,51H,15-16,18-19H2,1-7H3
• Isomeric SMILES: CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4O)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C)C
• Alternate CAS: 128397-44-4,128397-42-2
• PubChem CID: 182899

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene lactones
• Alternative Parents: Agarofurans Benzoic acid esters Pyridinecarboxylic acids Benzoyl derivatives Oxepanes Monosaccharides Tetrahydrofurans Tertiary alcohols Heteroaromatic compounds Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Lactones Dialkyl ethers Oxacyclic compounds Azacyclic compounds Carbonyl compounds Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Terpene lactone - Agarofuran - Sesquiterpenoid - Benzoate ester - Benzoic acid or derivatives - Pyridine carboxylic acid - Benzoyl - Oxepane - Monocyclic benzene moiety - Monosaccharide - Pyridine - Benzenoid - Heteroaromatic compound - Tetrahydrofuran - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Carboxylic acid ester - Lactone - Azacycle - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Dialkyl ether - Organic nitrogen compound - Alcohol - Organonitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
• 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: 825.800 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 12
• Exact Mass: 825.284 Da
• Monoisotopic Mass: 825.284 Da
• Topological Polar Surface Area: 247.000 Ų
• Heavy Atom Count: 59
• Formal Charge: 0
• Complexity: 1680.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 12
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1