Eupalinolide B - ≥96% , CAS No.877822-41-8

CAS: 877822-41-8 Cat. No.: E664318 분자식: C₂₄H₃₀O₉ 분자량: 462.5 PubChem CID: 71463992

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥96%

보관 조건

Room temperature

배송

Normal

순수함

≥96%

이름과 식별자

• 정식 스마일: CC1=CC2C(C(CC(=CCC1OC(=O)C)COC(=O)C)OC(=O)C(=CCO)C)C(=C)C(=O)O2
• IUPAC Name: [(3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
• InChIKey: HPWMABTYJYZFLK-FHEQDPKSSA-N
• INCHI: 1S/C24H30O9/c1-13(8-9-25)23(28)32-21-11-18(12-30-16(4)26)6-7-19(31-17(5)27)14(2)10-20-22(21)15(3)24(29)33-20/h6,8,10,19-22,25H,3,7,9,11-12H2,1-2,4-5H3/b13-8+,14-10+,18-6-/t19-,20+,21+,22-/m0/s1
• 이성체 SMILES: C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/C[C@@H]1OC(=O)C)/COC(=O)C)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2
• PubChem CID: 71463992
• 분자량: 462.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Prenol lipids
      • Subclass Terpene lactones
        • Level5 Sesquiterpene lactones
          • Level6 Germacranolides and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Sesquiterpene lactones
• Direct Parent: Germacranolides and derivatives
• Alternative Parents: Germacrane sesquiterpenoids Tetracarboxylic acids and derivatives Fatty acid esters Gamma butyrolactones Tetrahydrofurans Enoate esters Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Germacranolide - Germacrane sesquiterpenoid - Sesquiterpenoid - Tetracarboxylic acid or derivatives - Fatty acid ester - Gamma butyrolactone - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Tetrahydrofuran - Enoate ester - Lactone - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Primary alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Carbonyl group - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety.
• 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

화학 및 물리적 특성

• 분자량: 462.500 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 462.189 Da
• Monoisotopic Mass: 462.189 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 909.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1