Podophyllin - ≥50% , CAS No.9000-55-9

CAS: 9000-55-9 Cat. No.: P329472 Fórmula: C₈₈H₉₂O₃₄ Peso molecular: 1693.65 Número CE: 232-546-2 PubChem CID: 11979494

GRADE & PURITY ≥50%

Synonyms

DB09094 | Q22075831 | Podophyllum resin | EN300-28266020 | Podophylline | AKOS040764336 | bis(16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one); bis(8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

DB09094 | Q22075831 | Podophyllum resin | EN300-28266020 | Podophylline | AKOS040764336 | bis(16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one); bis(8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-

Especificações e pureza

≥50%

Condições de armazenamento de armazenamento

Store at 2-8°C,Desiccated

Enviado em

Wet ice

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

Pureza

≥50%

Nomes e identificadores

• Pubchem Sid: 504766856
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766856
• Sorrisos canónicos: COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O.COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O.COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC4=C(C=C23)OCO4)O)CO)C(=O)O.COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC4=C(C=C23)OCO4)O)CO)C(=O)O
• IUPAC Name: 8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid;5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
• InChIKey: KOUZYZCESNTXJO-UHFFFAOYSA-N
• INCHI: 1S/2C22H24O9.2C22H22O8/c2*1-27-16-4-10(5-17(28-2)21(16)29-3)18-11-6-14-15(31-9-30-14)7-12(11)20(24)13(8-23)19(18)22(25)26;2*1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h2*4-7,13,18-20,23-24H,8-9H2,1-3H3,(H,25,26);2*4-7,13,18-20,23H,8-9H2,1-3H3
• SMILES isoméricas: COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O.COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O.COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC4=C(C=C23)OCO4)O)CO)C(=O)O.COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC4=C(C=C23)OCO4)O)CO)C(=O)O
• PubChem CID: 11979494
• Peso molecular: 1693.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Classe Aryltetralin lignans
      • Subclass 9,9p-dihydroxyaryltetralin lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Classe: Aryltetralin lignans
• Subclass: 9,9p-dihydroxyaryltetralin lignans
• Intermediate Tree Nodes: Not available
• Direct Parent: 9,9p-dihydroxyaryltetralin lignans
• Alternative Parents: Naphthalenecarboxylic acids Tetralins Benzodioxoles Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Secondary alcohols Acetals Oxacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Primary alcohols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: 9,9p-dihydroxyaryltetralin lignan - 2-naphthalenecarboxylic acid - 2-naphthalenecarboxylic acid or derivatives - Tetralin - Benzodioxole - Methoxybenzene - Phenol ether - Phenoxy compound - Anisole - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Acetal - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Organic oxygen compound - Carbonyl group - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Organic oxide - Alcohol - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 9,9p-dihydroxyaryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton carrying a hydroxyl group at the 9- and the 9'- position.
• 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: partly soluble in hot water, in solvent ether, in chloroform and in dilute ammonia solution
• Peso molecular: 1693.600 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 34
• Rotatable Bond Count: 20
• Exact Mass: 1692.55 Da
• Monoisotopic Mass: 1692.55 Da
• Topological Polar Surface Area: 433.000 Ų
• Heavy Atom Count: 122
• Formal Charge: 0
• Complexity: 1240.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 16
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

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