Podophyllin - ≥50% , CAS No.9000-55-9

CAS: 9000-55-9 Cat. No.: P329472 Formula: C₈₈H₉₂O₃₄ Molecular Weight: 1693.65 EC Number: 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

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-

Specifications & Purity

≥50%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥50%

Names and Identifiers

Pubchem Sid

504766856

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504766856

Canonical Smiles

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

Isomeric SMILES

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

Molecular Weight

1693.65

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: partly soluble in hot water, in solvent ether, in chloroform and in dilute ammonia solution
• Molecular Weight: 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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