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Molecule
Plantamajoside
CAS: 104777-68-6 · C29H36O16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104777-68-6
- Molecular Formula
- C29H36O16
- Molecular Mass
- 640.59 g/mol
Identifiers
CAS Registry Number
104777-68-6
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 Key
KFEFLPDKISUVNR-QJEHNBJNSA-N
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
Names and Synonyms
- Plantamajoside Common Name
- β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-β-D-glucopyranosyl-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate] Synonym
- β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-β-D-glucopyranosyl-, 4-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)- Synonym
- Purpureaside A Synonym
- Plantamoside Synonym
- Plantamajoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 640.59 g/mol | CAS Common Chemistry |
| 640.5910000000003 g/mol | RDKit | |
| 640.591 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 |
| -2.0435 | RDKit | |
| Molar Refractivity | 148.5069999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4828 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 640.2003350719999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 640.59 g/mol. Edit any field — others recompute live.
