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Harpagoside
CAS: 19210-12-9 | C24H30O11
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
19210-12-9
Molecular Formula:
C24H30O11
Molecular Mass:
494.49 g/mol
Names and Synonyms:
Harpagoside
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
Harpagoside
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]]-
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
(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
E-Harpagoside
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 494.49 g/mol | CAS Common Chemistry |
| 494.49300000000017 g/mol | RDKit | |
| 494.1788117799998 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 |
| Molar Refractivity | 117.90180000000004 | RDKit |
