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Mulberroside A
CAS: 102841-42-9 | C26H32O14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102841-42-9
Molecular Formula:
C26H32O14
Molecular Mass:
568.53 g/mol
Names and Synonyms:
Mulberroside A
β-D-Glucopyranoside, 3-[(1E)-2-[4-(β-D-glucopyranosyloxy)-2-hydroxyphenyl]ethenyl]-5-hydroxyphenyl
β-D-Glucopyranoside, 3-[2-[4-(β-D-glucopyranosyloxy)-2-hydroxyphenyl]ethenyl]-5-hydroxyphenyl, (E)-
3-[(1E)-2-[4-(β-D-Glucopyranosyloxy)-2-hydroxyphenyl]ethenyl]-5-hydroxyphenyl β-D-glucopyranoside
Mulberroside A
2,5′-Dihydroxy-4,3′-bis(β-D-glucopyranosyloxy)-trans-stilbene
Identifiers:
SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI:
InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
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 | 568.53 g/mol | CAS Common Chemistry |
| 568.5280000000004 g/mol | RDKit | |
| 568.1792057039999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mulberroside_A | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HPSWAEGGWLOOKT-VUNDNAJOSA-N | CAS Common Chemistry |
| Name | Mulberroside A | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 239.21999999999997 Ų | RDKit |
| LogP | -2.374399999999999 | RDKit |
| Molar Refractivity | 133.93200000000002 | RDKit |
