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Molecule record

(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C32H32O13S

656.66 g/mol

Loading structure

Molecular properties

Formula
C32H32O13S
Molar mass
656.66 g·mol−1
Exact mass
656.1564 Da
17
PubChem CID
452548

Functional groups

Alcohol
Alkane / alkyl carbon
Aromatic ring
Ester
Ether
Phenol

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • 249-831-2
  • 29767-20-2
  • 4'-Demethylepipodophyllotoxin 9-(4,6-O-(R)-2-thenylidene-beta-D-glucopyranoside)
  • 4'-Demethylepipodophyllotoxin 9-(4,6-O-2-thenylidene-beta-D-glucopyranoside)
  • 4'-Demethylepipodophyllotoxin-beta-D-thenylidene glucoside
  • 4'-Demethylepipodophyllotoxin-beta-D-thenylidine glucoside
  • 957E6438QA
  • CHEBI:75988
Show all 24 synonyms
  • DTXCID901508577
  • DTXSID8023638
  • Demethyl Epipodophyllotoxin Thenylidine Glucoside
  • Epidophyllotoxin
  • HSDB 6546
  • L01CB02
  • NSC-122819
  • NSC122819
  • RefChem:187844
  • Teniposido
  • Thenylidene Lignan
  • VM-26
  • VM26
  • Vehem
  • Vumon
  • teniposide

Structure identifiers

Canonical SMILES
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
Isomeric SMILES
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)CO[C@H](O7)C8=CC=CS8)O)O
InChI
InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1
InChIKey
NRUKOCRGYNPUPR-QBPJDGROSA-N
PubChem CID
452548

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record