4'-Demethylpodophyllotoxin

C21H20O8CAS 40505-27-9400.38 g/mol

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AcetalAlcoholEsterEtherLactonePhenol

Properties

Molecular formula
C21H20O8
Molar mass
400.38 g/mol
Exact mass
400.1158 Da
Melting point
250–252 °C
logP
2.11Crippen estimate
Polar surface area
103.7 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
3
Stereocentres
R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
40505-27-9
SMILES
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey
YVCVYCSAAZQOJI-BTINSWFASA-N
InChI
InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 4′-Demethylpodophyllotoxin
  • Furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aR,9R)-
  • Furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, [5R-(5α,5aβ,8aα,9α)]-
  • Podophyllotoxin, 4′-demethyl-
  • (5R,5aR,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one
  • 4-Demethylpodophyllotoxin
  • 4′-O-Demethylpodophyllotoxin

Work with 4'-Demethylpodophyllotoxin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(-)-4′-Demethylepipodophyllotoxin6559-91-7Diastereomer

Similar compounds

Picropodophyllin477-47-483 % similar Podophyllotoxin518-28-583 % similar Podophyllum (resin)9000-55-969 % similar Etoposide33419-42-060 % similar Podophyllotoxin glucoside16481-54-256 % similar Teniposide29767-20-256 % similar Etoposide phosphate117091-64-247 % similar 3,5-Dimethoxy-4-hydroxyphenylacetic acid4385-56-234 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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