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Molecule
Rebaudioside B
CAS: 58543-17-2 · C38H60O18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58543-17-2
- Molecular Formula
- C38H60O18
- Molecular Mass
- 804.88 g/mol
Identifiers
CAS Registry Number
58543-17-2
SMILES
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[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 Key
DRSKVOAJKLUMCL-MMUIXFKXSA-N
InChI
InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/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
- Rebaudioside B Common Name
- Kaur-16-en-18-oic acid, 13-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyranosyl)oxy]-, (4α)- Synonym
- (4α)-13-[(O-β-D-Glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyranosyl)oxy]kaur-16-en-18-oic acid Synonym
- Rebaudioside B Synonym
- Stevioside a4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 804.88 g/mol | CAS Common Chemistry |
| 804.8800000000007 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(C)CCCC2(C)C1CCC34CC(=C)C(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC7OC(CO)C(O)C(O)C7O)(CCC32)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/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=DRSKVOAJKLUMCL-MMUIXFKXSA-N | CAS Common Chemistry |
| Name | Rebaudioside B | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 294.97999999999996 Ų | RDKit |
| 294.98 Ų | RDKit | |
| LogP | -2.3723999999999927 | RDKit |
| -2.3724 | RDKit | |
| Molar Refractivity | 186.8057999999996 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...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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.
