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Molecule
(-)-4′-Demethylepipodophyllotoxin
CAS: 6559-91-7 · C21H20O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6559-91-7
- Molecular Formula
- C21H20O8
- Molecular Mass
- 400.38 g/mol
Identifiers
CAS Registry Number
6559-91-7
SMILES
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChI Key
YVCVYCSAAZQOJI-JHQYFNNDSA-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
Names and Synonyms
- (-)-4′-Demethylepipodophyllotoxin Synonym
- 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,9S)- Synonym
- Epipodophyllotoxin, 4′-demethyl- Synonym
- 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,9β)]- Synonym
- (5R,5aR,8aR,9S)-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 Synonym
- (-)-4′-Demethylepipodophyllotoxin Synonym
- 4′-Demethylepipodophyllotoxin Synonym
- 4′-O-demethylepipodophyllotoxin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.38 g/mol | CAS Common Chemistry |
| 400.3830000000002 g/mol | RDKit | |
| 400.383 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC2C(O)C3=CC=4OCOC4C=C3C(C5=CC(OC)=C(O)C(OC)=C5)C12 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=YVCVYCSAAZQOJI-JHQYFNNDSA-N | CAS Common Chemistry |
| Melting Point | 228-230 °C | CAS Common Chemistry |
| Name | (-)-4′-Demethylepipodophyllotoxin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 103.68 Ų | RDKit |
| LogP | 2.1062 | RDKit |
| Molar Refractivity | 98.51760000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 400.1158175999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 400.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O8.
