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Molecule

Etoposide

CAS: 33419-42-0 · C29H32O13

2D Structure

3D Structure

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Basic Information

CAS Registry Number
33419-42-0
Molecular Formula
C29H32O13
Molecular Mass
588.56 g/mol

Identifiers

CAS Registry Number

33419-42-0

SMILES

COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O

InChI Key

VJJPUSNTGOMMGY-MRVIYFEKSA-N

InChI

InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1

Names and Synonyms

  • Etoposide Common Name
  • Furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[[4,6-O-(1R)-ethylidene-β-D-glucopyranosyl]oxy]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aR,9S)- Synonym
  • Epipodophyllotoxin, 4′-demethyl-, 4,6-O-ethylidene-β-D-glucopyranoside Synonym
  • Furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[(4,6-O-ethylidene-β-D-glucopyranosyl)oxy]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, [5R-[5α,5aβ,8aα,9β(R*)]]- Synonym
  • Pyrano[3,2-d]-1,3-dioxin, furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one deriv. Synonym
  • (5R,5aR,8aR,9S)-9-[[4,6-O-(1R)-Ethylidene-β-D-glucopyranosyl]oxy]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one Synonym
  • 4′-Demethyl-1-O-[4,6-O-(ethylidene)-β-D-glucopyranosyl]epipodophyllotoxin Synonym
  • 4′-Demethylepipodophyllotoxin ethylidene-β-D-glucoside Synonym
  • VP 16-213 Synonym
  • Etoposide Synonym
  • NSC 141540 Synonym
  • 4′-Demethylepipodophyllotoxin 9-(4,6-O-ethylidene-β-D-glucopyranoside) Synonym
  • VP 16 Synonym
  • (-)-Etoposide Synonym
  • VP 16-123 Synonym
  • VePesid Synonym
  • Lastet Synonym
  • Zuyeyidal Synonym
  • trans-Etoposide Synonym
  • VP 16 (pharmaceutical) Synonym
  • EPE Synonym
  • Epipodophyllotoxin VP 16213 Synonym
  • Vepesid J Synonym
  • Toposar Synonym
  • Celltop Synonym
  • Eto-Gry Synonym
  • Etosid Synonym
  • Fytosid Synonym
  • Eposin Synonym
  • Sintopozid Synonym
  • Eposed Synonym
  • Fytop Synonym
  • Nzytop Synonym
  • Topok Synonym
  • Beposid Synonym
  • Bioposide Synonym
  • Ethopul Synonym
  • Toposide Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 588.56 g/mol CAS Common Chemistry
588.5620000000004 g/mol RDKit
588.562 g/mol RDKit
Canonical SMILES O=C1OCC2C(OC3OC4COC(OC4C(O)C3O)C)C5=CC=6OCOC6C=C5C(C7=CC(OC)=C(O)C(OC)=C7)C12 CAS Common Chemistry
InChI InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1 CAS Common Chemistry
InChI Key InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N CAS Common Chemistry
Melting Point 236-251 °C CAS Common Chemistry
Name Etoposide CAS Common Chemistry
Heavy Atom Count 42 RDKit
Hydrogen Bond Acceptors 13 RDKit
Hydrogen Bond Donors 3 RDKit
Rotatable Bonds 5 RDKit
Aromatic Ring Count 2 RDKit
Topological Polar Surface Area 160.83 Ų RDKit
LogP 1.3385999999999993 RDKit
1.3386 RDKit
Molar Refractivity 138.34539999999996 cm³/mol RDKit
Ring Count 7 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.5517 RDKit
0.55 chempirical lib
Exact Mass 588.1842910839998 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 588.56 g/mol. Edit any field — others recompute live.

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