Cervicarcin , CAS No.18700-78-2

CAS: 18700-78-2 Cat. No.: C1245239 Summenformel: C₁₉H₂₀O₉ Molekulargewicht: 392.36 PubChem CID: 29219

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Namen und Kennungen

Kanonisches Lächeln

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

Isomere SMILES

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

Molekulargewicht

392.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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