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Molecule
Harpagoside
CAS: 19210-12-9 · C24H30O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19210-12-9
- Molecular Formula
- C24H30O11
- Molecular Mass
- 494.49 g/mol
Identifiers
CAS Registry Number
19210-12-9
SMILES
C[C@]1(OC(=O)/C=C/c2ccccc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
InChI Key
KVRQGMOSZKPBNS-FMHLWDFHSA-N
InChI
InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1
Names and Synonyms
- Harpagoside Common Name
- β-D-Glucopyranoside, (1S,4aS,5R,7S,7aS)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methyl-7-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]cyclopenta[c]pyran-1-yl Synonym
- Harpagoside Synonym
- β-D-Glucopyranoside, 1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methyl-7-[(1-oxo-3-phenyl-2-propenyl)oxy]cyclopenta[c]pyran-1-yl, [1S-[1α,4aα,5α,7α(E),7aα]]- Synonym
- β-D-Glucopyranoside, (1S,4aS,5R,7S,7aS)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methyl-7-[[(2E)-1-oxo-3-phenyl-2-propenyl]oxy]cyclopenta[c]pyran-1-yl Synonym
- (1S,4aS,5R,7S,7aS)-1,4a,5,6,7,7a-Hexahydro-4a,5-dihydroxy-7-methyl-7-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]cyclopenta[c]pyran-1-yl β-D-glucopyranoside Synonym
- E-Harpagoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 494.49 g/mol | CAS Common Chemistry |
| 494.49300000000017 g/mol | RDKit | |
| 494.493 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Harpagoside | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C=CC=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KVRQGMOSZKPBNS-FMHLWDFHSA-N | CAS Common Chemistry |
| Name | Harpagoside | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 175.37 Ų | RDKit |
| LogP | -1.1998999999999995 | RDKit |
| -1.1999 | RDKit | |
| Molar Refractivity | 117.90180000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5417 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 494.1788117799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 494.49 g/mol. Edit any field — others recompute live.
