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Molecule
Veronicastroside
CAS: 25694-72-8 · C27H30O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 25694-72-8
- Molecular Formula
- C27H30O15
- Molecular Mass
- 594.52 g/mol
Identifiers
CAS Registry Number
25694-72-8
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
SHPPXMGVUDNKLV-KMFFXDMSSA-N
InChI
InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Names and Synonyms
- Veronicastroside Synonym
- 4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy- Synonym
- Flavone, 3′,4′,5,7-tetrahydroxy-, 7-[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside] Synonym
- Lonicerin Synonym
- Glucopyranoside, luteolin-7 2-O-(6-deoxy-α-L-mannopyranosyl)-, β-D- Synonym
- 7-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one Synonym
- Veronicastroside Synonym
- Lonicerin (glycoside) Synonym
- Loniceroside (flavone) Synonym
- Loniceroside Synonym
- Luteolin 7-neohesperidoside Synonym
- Luteolin 7-O-neohesperidoside Synonym
- Luteolin 7-β-neohesperidoside Synonym
- Luteolin 7-O-β-D-neohesperidoside Synonym
- Luteolin-neohesperidoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 594.52 g/mol | CAS Common Chemistry |
| 594.5220000000004 g/mol | RDKit | |
| 594.522 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Veronicastroside | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=C(O)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SHPPXMGVUDNKLV-KMFFXDMSSA-N | CAS Common Chemistry |
| Name | Lonicerin | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 249.19999999999996 Ų | RDKit |
| 249.2 Ų | RDKit | |
| 245.29 Ų | chempirical lib | |
| LogP | -1.3927000000000012 | RDKit |
| -1.3927 | RDKit | |
| Molar Refractivity | 138.5312 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 594.15847026 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 = 594.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H30O15.
