Back to Search
(-)-4′-Demethylepipodophyllotoxin
CAS: 6559-91-7 | C21H20O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6559-91-7
Molecular Formula:
C21H20O8
Molecular Mass:
400.38 g/mol
Names and Synonyms:
(-)-4′-Demethylepipodophyllotoxin
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)-
Epipodophyllotoxin, 4′-demethyl-
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)]-
(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
(-)-4′-Demethylepipodophyllotoxin
4′-Demethylepipodophyllotoxin
4′-O-demethylepipodophyllotoxin
Identifiers:
SMILES:
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
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
Key Properties
Melting Point
228-230 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.38 g/mol | CAS Common Chemistry |
| 400.3830000000002 g/mol | RDKit | |
| 400.1158175999999 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 | RDKit |
