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Molecule
Rebaudioside C
CAS: 63550-99-2 · C44H70O22
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63550-99-2
- Molecular Formula
- C44H70O22
- Molecular Mass
- 951.02 g/mol
Identifiers
CAS Registry Number
63550-99-2
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](C)[C@H](O)[C@@H](O)[C@H]1O)C3
InChI Key
QSRAJVGDWKFOGU-WBXIDTKBSA-N
InChI
InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3/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-/m0/s1
Names and Synonyms
- Rebaudioside C Common Name
- Kaur-16-en-18-oic acid, 13-[(O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyranosyl)oxy]-, β-D-glucopyranosyl ester, (4α)- Synonym
- Rebaudioside C Synonym
- Dulcoside B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 951.02 g/mol | CAS Common Chemistry |
| 951.0220000000007 g/mol | RDKit | |
| 951.022 g/mol | RDKit | |
| 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(C)C(O)C(O)C8O)(CCC43)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3/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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QSRAJVGDWKFOGU-WBXIDTKBSA-N | CAS Common Chemistry |
| Melting Point | 186-188 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Rebaudioside C | CAS Common Chemistry |
| Heavy Atom Count | 66 | RDKit |
| Hydrogen Bond Acceptors | 22 | RDKit |
| Hydrogen Bond Donors | 13 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 353.90000000000003 Ų | RDKit |
| 353.9 Ų | RDKit | |
| LogP | -4.086299999999979 | RDKit |
| -4.0863 | RDKit | |
| Molar Refractivity | 217.6173999999994 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9318 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 950.4358738800001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 951.02 g/mol. Edit any field — others recompute live.
