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Molecule
Echinacoside
CAS: 82854-37-3 · C35H46O20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 82854-37-3
- Molecular Formula
- C35H46O20
- Molecular Mass
- 786.73 g/mol
Identifiers
CAS Registry Number
82854-37-3
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChI Key
FSBUXLDOLNLABB-WZJPPVJYSA-N
InChI
InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1
Names and Synonyms
- Echinacoside Synonym
- β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-glucopyranosyl-(1→6)]-, 4-[3-(3,4-dihydroxyphenyl)-2-propenoate] Synonym
- Echinacoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 786.73 g/mol | CAS Common Chemistry |
| 786.7330000000005 g/mol | RDKit | |
| 786.733 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FSBUXLDOLNLABB-WZJPPVJYSA-N | CAS Common Chemistry |
| Name | Echinacoside | CAS Common Chemistry |
| Heavy Atom Count | 55 | RDKit |
| Hydrogen Bond Acceptors | 20 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 324.44 Ų | RDKit |
| LogP | -3.191699999999994 | RDKit |
| -3.1917 | RDKit | |
| Molar Refractivity | 179.72859999999972 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 786.258243872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 786.73 g/mol. Edit any field — others recompute live.
