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Molecule
Quercetin 3-O-Gentiobioside
CAS: 7431-83-6 · C27H30O17
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7431-83-6
- Molecular Formula
- C27H30O17
- Molecular Mass
- 626.52 g/mol
Identifiers
CAS Registry Number
7431-83-6
SMILES
O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChI Key
FDRQPMVGJOQVTL-DEFKTLOSSA-N
InChI
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
Names and Synonyms
- Quercetin 3-O-Gentiobioside Synonym
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy- Synonym
- Flavone, 3,3′,4′,5,7-pentahydroxy-, 3-(6-O-β-D-glucopyranosyl-β-D-glucopyranoside) Synonym
- 2-(3,4-Dihydroxyphenyl)-3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one Synonym
- 3,3′,4′,5,7-Pentahydroxyflavone 3-gentiobioside Synonym
- Quercetin 3β-gentiobioside Synonym
- Quercetin 3-gentiobioside Synonym
- Q3 Synonym
- Quercetin 3-O-β-gentiobioside Synonym
- Quercetin 3-O-gentiobioside Synonym
- Quercetin 3-O-[β-D-glucosyl-(1→6)-β-D-glucoside] Synonym
- Quercetin 3-O-(6′′-O-glucosyl)glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 626.52 g/mol | CAS Common Chemistry |
| 626.5200000000002 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FDRQPMVGJOQVTL-DEFKTLOSSA-N | CAS Common Chemistry |
| Melting Point | 205-207 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | Quercetin 3-O-gentiobioside | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 289.66 Ų | RDKit |
| 285.75 Ų | chempirical lib | |
| LogP | -2.7146999999999983 | RDKit |
| -2.7147 | RDKit | |
| Molar Refractivity | 141.60779999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 626.1482995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 626.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H30O17.
