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Molecule
Vitexin 2′′-O-Rhamnoside
CAS: 64820-99-1 · C27H30O14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64820-99-1
- Molecular Formula
- C27H30O14
- Molecular Mass
- 578.52 g/mol
Identifiers
CAS Registry Number
64820-99-1
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O
InChI Key
LYGPBZVKGHHTIE-HUBYJIGHSA-N
InChI
InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
Names and Synonyms
- Vitexin 2′′-O-Rhamnoside Synonym
- 4H-1-Benzopyran-4-one, 8-[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)- Synonym
- 8-[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Vitexin 2′′-rhamnoside Synonym
- 2′′-O-Rhamnosylvitexin Synonym
- Vitexin 2′′-O-rhamnoside Synonym
- Apigenin 8-C-α-L-rhamnopyranosyl-(1→2)-β-D-glucopyranoside] Synonym
- 2′′-Rhamnosylvitexin Synonym
- 2′′-O-α-L-Rhamnopyranosylvitexin Synonym
- Vitexin 2′′-O-α-L-rhamnopyranoside Synonym
- Vitexin 2′′-α-L-rhamnopyranoside Synonym
- Apigenin 8-C-neohesperidoside Synonym
- Vitexin-2′-O-rhamnoside Synonym
- 2′-O-Rhamnosylvitexin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 578.52 g/mol | CAS Common Chemistry |
| 578.5230000000004 g/mol | RDKit | |
| 578.523 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LYGPBZVKGHHTIE-HUBYJIGHSA-N | CAS Common Chemistry |
| Name | Vitexin 2′′-O-rhamnoside | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 239.96999999999994 Ų | RDKit |
| 239.97 Ų | RDKit | |
| 236.06 Ų | chempirical lib | |
| LogP | -1.0565000000000004 | RDKit |
| -1.0565 | RDKit | |
| Molar Refractivity | 136.85619999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 578.1635556399999 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 = 578.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H30O14.
