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Molecule
Acanthoside B
CAS: 7374-79-0 · C28H36O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7374-79-0
- Molecular Formula
- C28H36O13
- Molecular Mass
- 580.58 g/mol
Identifiers
CAS Registry Number
7374-79-0
SMILES
COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O
InChI Key
WEKCEGQSIIQPAQ-IRBNZIFYSA-N
InChI
InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1
Names and Synonyms
- Acanthoside B Synonym
- β-D-Glucopyranoside, 2,6-dimethoxy-4-[(1S,3aR,4S,6aR)-tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenyl Synonym
- Glucopyranoside, 2,6-dimethoxy-4-[tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenyl, β-D- Synonym
- Acanthoside B Synonym
- β-D-Glucopyranoside, 2,6-dimethoxy-4-[tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenyl, [1S-(1α,3aα,4α,6aα)]- Synonym
- 1H,3H-Furo[3,4-c]furan, β-D-glucopyranoside deriv. Synonym
- 2,6-Dimethoxy-4-[(1S,3aR,4S,6aR)-tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenyl β-D-glucopyranoside Synonym
- Eleutheroside E1 Synonym
- (+)-Syringaresinol β-D-glucoside Synonym
- (+)-Syringaresinol β-D-glucopyranoside Synonym
- (+)-Syringaresinol O-β-D-glucopyranoside Synonym
- (+)-Syringaresinol 4′-O-β-glucopyranoside Synonym
- Syringaresinol 4′-O-β-D-glucopyranoside Synonym
- Syringaresinol β-D-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 580.58 g/mol | CAS Common Chemistry |
| 580.5830000000002 g/mol | RDKit | |
| 580.583 g/mol | RDKit | |
| Canonical SMILES | OC1=C(OC)C=C(C=C1OC)C2OCC3C(OCC23)C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O)C(OC)=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WEKCEGQSIIQPAQ-IRBNZIFYSA-N | CAS Common Chemistry |
| Melting Point | 182-183 °C | CAS Common Chemistry |
| Name | Acanthoside B | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 174.98999999999998 Ų | RDKit |
| 174.99 Ų | RDKit | |
| LogP | 0.6804999999999999 | RDKit |
| 0.6805 | RDKit | |
| Molar Refractivity | 139.51799999999994 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 580.2155912119998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 580.58 g/mol. Edit any field — others recompute live.
