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Acanthoside B
CAS: 7374-79-0 | C28H36O13
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
7374-79-0
Molecular Formula:
C28H36O13
Molecular Mass:
580.58 g/mol
Names and Synonyms:
Acanthoside B
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
Glucopyranoside, 2,6-dimethoxy-4-[tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenyl, β-D-
Acanthoside B
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)]-
1H,3H-Furo[3,4-c]furan, β-D-glucopyranoside deriv.
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
Eleutheroside E1
(+)-Syringaresinol β-D-glucoside
(+)-Syringaresinol β-D-glucopyranoside
(+)-Syringaresinol O-β-D-glucopyranoside
(+)-Syringaresinol 4′-O-β-glucopyranoside
Syringaresinol 4′-O-β-D-glucopyranoside
Syringaresinol β-D-glucoside
Identifiers:
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:
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
Key Properties
Melting Point
182-183 °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 | 580.58 g/mol | CAS Common Chemistry |
| 580.5830000000002 g/mol | RDKit | |
| 580.2155912119998 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 |
| LogP | 0.6804999999999999 | RDKit |
| Molar Refractivity | 139.51799999999994 | RDKit |
