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Picroside I
CAS: 27409-30-9 | C24H28O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27409-30-9
Molecular Formula:
C24H28O11
Molecular Mass:
492.48 g/mol
Names and Synonyms:
Picroside I
6′-Cinnamoylcatalpol
β-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, 6-[(2E)-3-phenyl-2-propenoate]
Picroside I
β-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, 6-(3-phenyl-2-propenoate), [1aS-[1aα,1bβ,2β(E),5aβ,6β,6aα]]-
Identifiers:
SMILES:
O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
InChI:
InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,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 | 492.48 g/mol | CAS Common Chemistry |
| 492.47700000000015 g/mol | RDKit | |
| 492.1631617159999 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC2OC=CC3C(O)C4OC4(CO)C23)C(O)C(O)C1O)C=CC=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XZGPUOQGERGURE-LUVHZPKESA-N | CAS Common Chemistry |
| Name | Picroside I | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 167.67000000000002 Ų | RDKit |
| LogP | -1.3259999999999985 | RDKit |
| Molar Refractivity | 115.89100000000002 | RDKit |
