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Stachyose Tetrahydrate
CAS: 10094-58-3 | C24H50O25
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10094-58-3
Molecular Formula:
C24H50O25
Molecular Mass:
738.64 g/mol
Names and Synonyms:
Stachyose Tetrahydrate
α-D-Glucopyranoside, β-D-fructofuranosyl O-α-D-galactopyranosyl-(1→6)-O-α-D-galactopyranosyl-(1→6)-, hydrate (1:4)
Glucopyranoside, β-D-fructofuranosyl O-α-D-galactopyranosyl-(1→6)-O-α-D-galactopyranosyl-(1→6)-, tetrahydrate, α-D-
α-D-Glucopyranoside, β-D-fructofuranosyl O-α-D-galactopyranosyl-(1→6)-O-α-D-galactopyranosyl-(1→6)-, tetrahydrate
Stachyose tetrahydrate
Identifiers:
SMILES:
O.O.O.O.OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChI:
InChI=1S/C24H42O21.4H2O/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24;;;;/h6-23,25-38H,1-5H2;4*1H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,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 | 738.64 g/mol | CAS Common Chemistry |
| 738.6390000000007 g/mol | RDKit | |
| 738.2641171 g/mol | RDKit | |
| Canonical SMILES | O.OCC1OC(OCC2OC(OCC3OC(OC4(OC(CO)C(O)C4O)CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C24H42O21.4H2O/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24;;;;/h6-23,25-38H,1-5H2;4*1H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+;;;;/m1..../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KUVZQLSUXDNGAW-QPIIYOCQSA-N | CAS Common Chemistry |
| Name | Stachyose tetrahydrate | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 21 | RDKit |
| Hydrogen Bond Donors | 14 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 473.8300000000001 Ų | RDKit |
| LogP | -13.04600000000001 | RDKit |
| Molar Refractivity | 148.36339999999998 | RDKit |
