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Plantamajoside
CAS: 104777-68-6 | C29H36O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104777-68-6
Molecular Formula:
C29H36O16
Molecular Mass:
640.59 g/mol
Names and Synonyms:
Plantamajoside
β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-β-D-glucopyranosyl-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]
β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-β-D-glucopyranosyl-, 4-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)-
Purpureaside A
Plantamoside
Plantamajoside
Identifiers:
SMILES:
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO
InChI:
InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/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 | 640.59 g/mol | CAS Common Chemistry |
| 640.5910000000003 g/mol | RDKit | |
| 640.2003350719999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(CO)C(O)C(O)C3O)CO)C=CC4=CC=C(O)C(O)=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KFEFLPDKISUVNR-QJEHNBJNSA-N | CAS Common Chemistry |
| Name | Plantamajoside | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 265.52 Ų | RDKit |
| LogP | -2.043499999999998 | RDKit |
| Molar Refractivity | 148.5069999999999 | RDKit |
