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Molecule
Kaempferol 3-O-Gentiobioside
CAS: 22149-35-5 · C27H30O16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22149-35-5
- Molecular Formula
- C27H30O16
- Molecular Mass
- 610.52 g/mol
Identifiers
CAS Registry Number
22149-35-5
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)cc2)oc2cc(O)cc(O)c12
InChI Key
BITPRCODIALMOV-DEFKTLOSSA-N
InChI
InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-8-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-12(31)5-11(30)6-13(16)40-24(25)9-1-3-10(29)4-2-9/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
Names and Synonyms
- Kaempferol 3-O-Gentiobioside Common Name
- 4H-1-Benzopyran-4-one, 3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)- Synonym
- Flavone, 3,4′,5,7-tetrahydroxy-, 3-(6-O-β-D-glucopyranosyl-β-D-glucopyranoside) Synonym
- 3-[(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Kaempferol 3-gentiobioside Synonym
- 3-O-β-D-Glucosyl-(1→6)-β-D-glucosylkaempferol Synonym
- Kaempferol 3-O-gentiobioside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 610.52 g/mol | CAS Common Chemistry |
| 610.5210000000002 g/mol | RDKit | |
| 610.521 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)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-8-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-12(31)5-11(30)6-13(16)40-24(25)9-1-3-10(29)4-2-9/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BITPRCODIALMOV-DEFKTLOSSA-N | CAS Common Chemistry |
| Melting Point | 210-211 °C | CAS Common Chemistry |
| Name | Kaempferol 3-O-gentiobioside | 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...
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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.
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MW = 610.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H30O16.
