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Agnuside
CAS: 11027-63-7 | C22H26O11
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
11027-63-7
Molecular Formula:
C22H26O11
Molecular Mass:
466.44 g/mol
Names and Synonyms:
Agnuside
β-D-Glucopyranoside, (1S,4aR,5S,7aS)-1,4a,5,7a-tetrahydro-5-hydroxy-7-[[(4-hydroxybenzoyl)oxy]methyl]cyclopenta[c]pyran-1-yl
Agnuside
β-D-Glucopyranoside, 1,4a,5,7a-tetrahydro-5-hydroxy-7-[[(4-hydroxybenzoyl)oxy]methyl]cyclopenta[c]pyran-1-yl, (1α,4aα,5α,7aα)-
(1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-hydroxy-7-[[(4-hydroxybenzoyl)oxy]methyl]cyclopenta[c]pyran-1-yl β-D-glucopyranoside
Buddlejoside A
(-)-Buddlejoside A
Agnoside
Identifiers:
SMILES:
O=C(OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccc(O)cc1
InChI:
InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1
Key Properties
Melting Point
146 °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 | 466.44 g/mol | CAS Common Chemistry |
| 466.4390000000001 g/mol | RDKit | |
| 466.1475116519999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Agnuside | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12)C4=CC=C(O)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GLACGTLACKLUJX-QNAXTHAFSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | Agnuside | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 175.37 Ų | RDKit |
| LogP | -1.2311999999999994 | RDKit |
| Molar Refractivity | 108.32430000000001 | RDKit |
