chempirical

Podophyllotoxin glucoside

C28H32O13CAS 16481-54-2576.55 g/mol

Open in Covalent MOL file
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AcetalAlcoholEsterEtherLactone

Properties

Molecular formula
C28H32O13
Molar mass
576.55 g/mol
Exact mass
576.1843 Da
Melting point
149–152 °C
logP
0.23Crippen estimate
Polar surface area
171.8 Ų
H-bond donors / acceptors
4 / 13
Rotatable bonds
7
Stereocentres
R, R, R, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
16481-54-2
SMILES
COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIKey
NXVJTGLCCSFGAT-QNDDJFOYSA-N
InChI
InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3/t14-,19+,20+,21-,22+,23-,24+,25-,28-/m0/s1

Weigh it out

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

Names and synonyms

11 names
  • Furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-(β-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR,9R)-
  • Podophyllotoxin, β-D-glucopyranoside
  • Furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-(β-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, [5R-(5α,5aβ,8aα,9α)]-
  • (5R,5aR,8aR,9R)-9-(β-D-Glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one
  • Podophyllotoxin β-D-glucoside
  • Podophyllotoxin 3-β-D-glucopyranoside
  • Podophyllotoxin 4-O-glucoside
  • NSC 163024
  • Podophyllotoxin-4-O-β-D-glucopyranoside
  • Podophyllotoxin 1-O-β-D-glycoside
  • Podophyllotoxin 7′-O-β-D-glucopyranoside

Work with Podophyllotoxin glucoside

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

Similar compounds

Etoposide33419-42-066 % similar Etoposide phosphate117091-64-264 % similar Picropodophyllin477-47-463 % similar Podophyllotoxin518-28-563 % similar Teniposide29767-20-259 % similar 4′-Demethylpodophyllotoxin40505-27-956 % similar Eleutheroside E39432-56-948 % similar (-)-Syringaresinol diglucoside66791-77-348 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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