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Molecule
Tenoposide
CAS: 29767-20-2 · C32H32O13S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29767-20-2
- Molecular Formula
- C32H32O13S
- Molecular Mass
- 656.66 g/mol
Identifiers
CAS Registry Number
29767-20-2
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
InChI Key
NRUKOCRGYNPUPR-QBPJDGROSA-N
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
Names and Synonyms
- Tenoposide Synonym
- Teniposide Synonym
- Furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[[4,6-O-[(R)-2-thienylmethylene]-β-D-glucopyranosyl]oxy]-, (5R,5aR,8aR,9S)- Synonym
- Epipodophyllotoxin, 4′-demethyl-, 9-(4,6-O-2-thenylidene-β-D-glucopyranoside) Synonym
- Furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[[4,6-O-(2-thienylmethylene)-β-D-glucopyranosyl]oxy]-, [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)-5,8,8a,9-Tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[[4,6-O-[(R)-2-thienylmethylene]-β-D-glucopyranosyl]oxy]furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one Synonym
- VM 26 Synonym
- Teniposide Synonym
- NSC 122819 Synonym
- EPT Synonym
- Vehem Synonym
- Vumon Synonym
- Vehem-Sandoz Synonym
- S 122819 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 656.66 g/mol | CAS Common Chemistry |
| 656.6620000000001 g/mol | RDKit | |
| 656.662 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC2C(OC3OC4COC(OC4C(O)C3O)C=5SC=CC5)C6=CC=7OCOC7C=C6C(C8=CC(OC)=C(O)C(OC)=C8)C12 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=NRUKOCRGYNPUPR-QBPJDGROSA-N | CAS Common Chemistry |
| Melting Point | 242-246 °C | CAS Common Chemistry |
| Name | Teniposide | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 160.83 Ų | RDKit |
| LogP | 2.752900000000001 | RDKit |
| 2.7529 | RDKit | |
| Molar Refractivity | 155.94339999999977 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4688 | RDKit |
| Exact Mass | 656.156362084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 656.66 g/mol. Edit any field — others recompute live.
