3',4'-Dihydroxyetoposide - ≥95% , CAS No.100007-54-3

CAS: 100007-54-3 Cat. No.: D955367 Molecular Weight: 574.53 PubChem CID: 127462

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)O)O)O
• IUPAC Name: (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4-dihydroxy-5-methoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• InChIKey: CYOJPLOJEPTJMM-FMEAWWTOSA-N
• INCHI: 1S/C28H30O13/c1-10-35-8-19-26(39-10)23(31)24(32)28(40-19)41-25-13-6-17-16(37-9-38-17)5-12(13)20(21-14(25)7-36-27(21)33)11-3-15(29)22(30)18(4-11)34-2/h3-6,10,14,19-21,23-26,28-32H,7-9H2,1-2H3/t10-,14+,19-,20-,21+,23-,24-,25-,26-,28+/m1/s1
• Isomeric SMILES: C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)O)O)O
• PubChem CID: 127462
• Molecular Weight: 574.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Class Lignan lactones
      • Subclass Podophyllotoxins

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Lignan lactones
• Subclass: Podophyllotoxins
• Intermediate Tree Nodes: Not available
• Direct Parent: Podophyllotoxins
• Alternative Parents: Aryltetralin lignans Furanonaphthodioxoles Tetralins Pyranodioxins Methoxyphenols Benzodioxoles Phenoxy compounds Anisoles Catechols Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers 1,3-dioxanes Oxanes Monosaccharides Gamma butyrolactones Tetrahydrofurans 1,2-diols Carboxylic acid esters Secondary alcohols Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Podophyllotoxin - 1-aryltetralin lignan - Linear furanonaphthodioxole - Naphthofuran - Methoxyphenol - Pyranodioxin - Tetralin - Benzodioxole - Phenoxy compound - Catechol - Phenol ether - Anisole - Methoxybenzene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Gamma butyrolactone - Oxane - Meta-dioxane - Monosaccharide - Monocyclic benzene moiety - Benzenoid - Tetrahydrofuran - Lactone - 1,2-diol - Carboxylic acid ester - Secondary alcohol - Acetal - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as podophyllotoxins. These are tetralin lignans in which the benzene moiety of the tetralin skeleton is fused to a 1,3-dioxolane and the cyclohexane is fused to a butyrolactone (pyrrolidin-2-one).
• 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

• Molecular Weight: 574.500 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 4
• Exact Mass: 574.169 Da
• Monoisotopic Mass: 574.169 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 967.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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