Secalonic acid D , CAS No.35287-69-5

CAS: 35287-69-5 Cat. No.: S1272138 Formula: C₃₂H₃₀O₁₄ Peso molecolare: 638.6

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Specifications

Condizioni di conservazione di stoccaggio

Room temperature

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Tipo di azione

INHIBITOR

Nomi e identificatori

• Sorrisi canonici: C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@@H]([C@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@]2([C@@H]1O)C(=O)OC)O
• IUPAC Name: methyl (3S,4R,4aR)-7-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
• InChIKey: NFZJAYYORNVZNI-OCHURCMPSA-N
• INCHI: 1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12-,27+,28+,31+,32+/m0/s1
• Peso molecolare: 638.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Beta hydroxy acids and derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Dicarboxylic acids and derivatives Vinylogous acids Methyl esters Secondary alcohols Ketones Cyclic alcohols and derivatives Polyols Oxacyclic compounds Enols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Beta-hydroxy acid - Dicarboxylic acid or derivatives - Benzenoid - Hydroxy acid - Cyclic alcohol - Vinylogous acid - Methyl ester - Carboxylic acid ester - Secondary alcohol - Ketone - Ether - Enol - Oxacycle - Carboxylic acid derivative - Polyol - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran 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

Proprietà chimiche e fisiche

• Peso molecolare: 638.600 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 5
• Exact Mass: 638.164 Da
• Monoisotopic Mass: 638.164 Da
• Topological Polar Surface Area: 227.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1300.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 35287-69-5, the molecular formula is C32H30O14, and the molecular weight is 638.6 g/mol. InChIKey NFZJAYYORNVZNI-OCHURCMPSA-N.

What documentation is provided?

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