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Molecule
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
Identifiers
CAS Registry Number
11027-63-7
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 Key
GLACGTLACKLUJX-QNAXTHAFSA-N
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
Names and Synonyms
- Agnuside Common Name
- β-D-Glucopyranoside, (1S,4aR,5S,7aS)-1,4a,5,7a-tetrahydro-5-hydroxy-7-[[(4-hydroxybenzoyl)oxy]methyl]cyclopenta[c]pyran-1-yl Synonym
- Agnuside Synonym
- β-D-Glucopyranoside, 1,4a,5,7a-tetrahydro-5-hydroxy-7-[[(4-hydroxybenzoyl)oxy]methyl]cyclopenta[c]pyran-1-yl, (1α,4aα,5α,7aα)- Synonym
- (1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-hydroxy-7-[[(4-hydroxybenzoyl)oxy]methyl]cyclopenta[c]pyran-1-yl β-D-glucopyranoside Synonym
- Buddlejoside A Synonym
- (-)-Buddlejoside A Synonym
- Agnoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.44 g/mol | CAS Common Chemistry |
| 466.4390000000001 g/mol | RDKit | |
| 466.439 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 |
| -1.2312 | RDKit | |
| Molar Refractivity | 108.32430000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 466.1475116519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 466.44 g/mol. Edit any field — others recompute live.
