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Molecule
Kaempferol 3-O-Sophoroside
CAS: 19895-95-5 · C27H30O16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19895-95-5
- Molecular Formula
- C27H30O16
- Molecular Mass
- 610.52 g/mol
Identifiers
CAS Registry Number
19895-95-5
SMILES
O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChI Key
LKZDFKLGDGSGEO-UJECXLDQSA-N
InChI
InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1
Names and Synonyms
- Kaempferol 3-O-Sophoroside Common Name
- Kaempferol 3-O-β-D-sophoroside Synonym
- Kaempferol 3-O-β-sophoroside Synonym
- Flavone, 3,4′,5,7-tetrahydroxy-, 3-β-sophoroside Synonym
- Kaempherol 3-O-β-sophoroside Synonym
- 4H-1-Benzopyran-4-one, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)- Synonym
- Flavone, 3,4′,5,7-tetrahydroxy-, 3-(2-O-β-D-glucopyranosyl-β-D-glucopyranoside) Synonym
- 3-[(2-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Kaempferol 3-β-sophoroside Synonym
- Flavone, 3,4′,5,7-tetrahydroxy-, 3-sophoroside Synonym
- Kaempferol 3-sophoroside Synonym
- Sophoraflavonoloside Synonym
- Kaempferol 3-O-sophoroside Synonym
- 3,4′,5,7-Tetrahydroxyflavone 3-β-D-sophoroside Synonym
- Kaempferol 3-O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranoside Synonym
- Kaempferol 3-O-β-D-glucosyl-(2→1)-β-D-glucoside Synonym
- Astragalin-2′′-O-β-D-glucopyranoside Synonym
- Kaempferide-3-O-sophoroside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 610.52 g/mol | CAS Common Chemistry |
| 610.5210000000003 g/mol | RDKit | |
| 610.521 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LKZDFKLGDGSGEO-UJECXLDQSA-N | CAS Common Chemistry |
| Melting Point | 195 °C | CAS Common Chemistry |
| Name | Kaempferol 3-O-sophoroside | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 269.42999999999995 Ų | RDKit |
| 269.43 Ų | RDKit | |
| 265.52 Ų | chempirical lib | |
| LogP | -2.420299999999999 | RDKit |
| -2.4203 | RDKit | |
| Molar Refractivity | 139.94299999999993 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 610.15338488 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 |
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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 = 610.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H30O16.
