Cervicarcin , CAS No.18700-78-2

CAS: 18700-78-2 Cat. No.: C1245239 Fórmula: C₁₉H₂₀O₉ Peso molecular: 392.36 PubChem CID: 29219

Storage

Room temperature

Shipped In

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Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

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Nomes e identificadores

• Sorrisos canónicos: CC1C(C23C(=O)C4=C(C(C2(O3)C(C1(C(=O)C5C(O5)C)O)O)O)C(=CC=C4)O)O
• IUPAC Name: 7,9,11,12,14-pentahydroxy-13-methyl-12-(3-methyloxirane-2-carbonyl)-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-2-one
• InChIKey: ZGZVMKCZHDIFQA-UHFFFAOYSA-N
• INCHI: 1S/C19H20O9/c1-6-12(21)18-13(22)8-4-3-5-9(20)10(8)14(23)19(18,28-18)16(25)17(6,26)15(24)11-7(2)27-11/h3-7,11-12,14,16,20-21,23,25-26H,1-2H3
• SMILES isoméricas: CC1C(C23C(=O)C4=C(C(C2(O3)C(C1(C(=O)C5C(O5)C)O)O)O)C(=CC=C4)O)O
• PubChem CID: 29219
• Peso molecular: 392.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Aryl alkyl ketones Oxepanes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Cyclitols and derivatives Tertiary alcohols Alpha-hydroxy ketones Secondary alcohols Polyols Oxacyclic compounds Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetralin - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Oxepane - Cyclitol or derivatives - Alpha-hydroxy ketone - Cyclic alcohol - Tertiary alcohol - Ketone - Secondary alcohol - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Polyol - Alcohol - Organic oxygen compound - Organic oxide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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

Propriedades químicas e físicas

• Peso molecular: 392.400 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 392.111 Da
• Monoisotopic Mass: 392.111 Da
• Topological Polar Surface Area: 160.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 756.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 9
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1