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Deguelin
CAS: 522-17-8 | C23H22O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
522-17-8
Molecular Formula:
C23H22O6
Molecular Mass:
394.42 g/mol
Names and Synonyms:
Deguelin
3H-Bis[1]benzopyrano[3,4-b:6′,5′-e]pyran-7(7aH)-one, 13,13a-dihydro-9,10-dimethoxy-3,3-dimethyl-, (7aS,13aS)-
Deguelin
3H-Bis[1]benzopyrano[3,4-b:6′,5′-e]pyran-7(7aH)-one, 13,13a-dihydro-9,10-dimethoxy-3,3-dimethyl-
3H-Bis[1]benzopyrano[3,4-b:6′,5′-e]pyran-7(7aH)-one, 13,13a-dihydro-9,10-dimethoxy-3,3-dimethyl-, (7aS-cis)-
(7aS,13aS)-13,13a-Dihydro-9,10-dimethoxy-3,3-dimethyl-3H-bis[1]benzopyrano[3,4-b:6′,5′-e]pyran-7(7aH)-one
(-)-cis-Deguelin
(-)-Deguelin
Identifiers:
SMILES:
COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
InChI:
InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1
Key Properties
Melting Point
171 °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 | 394.42 g/mol | CAS Common Chemistry |
| 394.4230000000002 g/mol | RDKit | |
| 394.14163842399995 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Deguelin | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=CC=C3OC(C=CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ORDAZKGHSNRHTD-UXHICEINSA-N | CAS Common Chemistry |
| Melting Point | 171 °C | CAS Common Chemistry |
| Name | Deguelin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.22000000000001 Ų | RDKit |
| LogP | 4.007900000000003 | RDKit |
| Molar Refractivity | 106.71150000000004 | RDKit |
