Viomellein - ≥96% , CAS No.55625-78-0

CAS: 55625-78-0 Cat. No.: V274777 Fórmula: C₃₀H₂₄O₁₁ Peso molecular: 560.51 PubChem CID: 3033108

GRADE & PURITY ≥96%

Synonyms

(3R,3'R)-3,3',4,4'-TETRAHYDRO-9',10,10'-TRIHYDROXY-7,7'-DIMETHOXY-3,3'-DIMETHYL(8,8'-BI-1H-NAPHTHO(2,3-C)PYRAN)-1,1',6,9-TETRONE | 9R5RC7QX9B | (3R)-8-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-10-hydroxy-7-methoxy-3

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Visão geral

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Sinónimos

(3R,3'R)-3,3',4,4'-TETRAHYDRO-9',10,10'-TRIHYDROXY-7,7'-DIMETHOXY-3,3'-DIMETHYL(8,8'-BI-1H-NAPHTHO(2,3-C)PYRAN)-1,1',6,9-TETRONE | 9R5RC7QX9B | (3R)-8-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-10-hydroxy-7-methoxy-3

Especificações e pureza

≥96%

Condições de armazenamento de armazenamento

Store at -20°C,Desiccated

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥96%

Nomes e identificadores

Sorrisos canónicos

CC1CC2=CC3=C(C(=C2C(=O)O1)O)C(=O)C(=C(C3=O)OC)C4=C(C5=C(C6=C(CC(OC6=O)C)C=C5C=C4OC)O)O

IUPAC Name

(3R)-8-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-10-hydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione

InChIKey

CKVKZAJXACTIEL-GHMZBOCLSA-N

INCHI

1S/C30H24O11/c1-10-5-12-7-14-9-16(38-3)21(25(33)17(14)24(32)18(12)29(36)40-10)22-27(35)20-15(23(31)28(22)39-4)8-13-6-11(2)41-30(37)19(13)26(20)34/h7-11,32-34H,5-6H2,1-4H3/t10-,11-/m1/s1

SMILES isoméricas

C[C@@H]1CC2=CC3=C(C(=C2C(=O)O1)O)C(=O)C(=C(C3=O)OC)C4=C(C5=C(C6=C(C[C@H](OC6=O)C)C=C5C=C4OC)O)O

PubChem CID

3033108

Peso molecular

560.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Isochromanequinones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Isochromanequinones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isochromanequinones
• Alternative Parents: Naphthopyranones Naphthoquinones Naphthols and derivatives 2-benzopyrans Anisoles Aryl ketones Quinones Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Vinylogous acids Vinylogous esters Lactones Carboxylic acid esters Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isochromanequinone - Naphthopyranone - Naphthopyran - Naphthoquinone - 1-naphthol - Benzopyran - Isochromane - Naphthalene - 2-benzopyran - Anisole - Phenol ether - Quinone - Aryl ketone - Pyranone - Phenol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Pyran - Vinylogous acid - Vinylogous ester - Carboxylic acid ester - Ketone - Lactone - Ether - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton.
• 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

• Solubilidade: Soluble in DMSO
• Peso molecular: 560.500 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 3
• Exact Mass: 560.132 Da
• Monoisotopic Mass: 560.132 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1160.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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