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Rebaudioside A
CAS: 58543-16-1 | C44H70O23
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58543-16-1
Molecular Formula:
C44H70O23
Molecular Mass:
967.02 g/mol
Names and Synonyms:
Rebaudioside A
Kaur-16-en-18-oic acid, 13-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyranosyl)oxy]-, β-D-glucopyranosyl ester, (4α)-
Rebaudioside A
Glycoside X
Glycoside A3, from Steviarebaudiana
4G-S
Sweetener 4G-S
Stevioside a3
Sooolite!-Pure
Rebiana
Pure Via
Reb-A 97
RA 95
Rebaudiana a
SG 95RA50
SG 95RA85
SG 95RA60
SG 95RA70
SG 95RA80
SG 95RA90
Chrysanta AR-P
Steviafin RJ
Identifiers:
SMILES:
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
InChI:
InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1
Key Properties
Melting Point
212 °C
CAS Common Chemistry
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 | 967.02 g/mol | CAS Common Chemistry |
| 967.0210000000008 g/mol | RDKit | |
| 966.4307885000002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rebaudioside_A | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1OC(CO)C(O)C(O)C1O)C2(C)CCCC3(C)C2CCC45CC(=C)C(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC8OC(CO)C(O)C(O)C8O)(CCC43)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HELXLJCILKEWJH-NCGAPWICSA-N | CAS Common Chemistry |
| Melting Point | 212 °C | CAS Common Chemistry |
| Name | Rebaudioside A | CAS Common Chemistry |
| Heavy Atom Count | 67 | RDKit |
| Hydrogen Bond Acceptors | 23 | RDKit |
| Hydrogen Bond Donors | 14 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 374.13000000000005 Ų | RDKit |
| LogP | -5.1138999999999815 | RDKit |
| Molar Refractivity | 219.02919999999943 | RDKit |
