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Molecule
Stevioside
CAS: 57817-89-7 · C38H60O18
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57817-89-7
- Molecular Formula
- C38H60O18
- Molecular Mass
- 804.88 g/mol
Identifiers
CAS Registry Number
57817-89-7
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]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
InChI Key
UEDUENGHJMELGK-HYDKPPNVSA-N
InChI
InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
Names and Synonyms
- Stevioside Common Name
- Kaur-16-en-18-oic acid, 13-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-, β-D-glucopyranosyl ester, (4α)- Synonym
- Stevioside Synonym
- 1H-2,10a-Ethanophenanthrene, kaur-16-en-18-oic acid deriv. Synonym
- Steviosin Synonym
- α-G-Sweet Synonym
- Stevian 50 Synonym
- E 960 Synonym
- 1,2-Stevioside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 804.88 g/mol | CAS Common Chemistry |
| 804.8800000000006 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Stevioside | 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(O)C6OC7OC(CO)C(O)C(O)C7O)(CCC43)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UEDUENGHJMELGK-HYDKPPNVSA-N | CAS Common Chemistry |
| Melting Point | 198 °C | CAS Common Chemistry |
| Name | Stevioside | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 294.97999999999996 Ų | RDKit |
| 294.98 Ų | RDKit | |
| LogP | -2.9380999999999933 | RDKit |
| -2.9381 | RDKit | |
| Molar Refractivity | 186.3957999999996 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9211 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 804.37796508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
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MW = 804.88 g/mol. Edit any field — others recompute live.
