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Molecule
Rebaudioside D
CAS: 63279-13-0 · C50H80O28
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63279-13-0
- Molecular Formula
- C50H80O28
- Molecular Mass
- 1129.16 g/mol
Identifiers
CAS Registry Number
63279-13-0
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]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 Key
RPYRMTHVSUWHSV-CUZJHZIBSA-N
InChI
InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3/t19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,47-,48-,49-,50+/m1/s1
Names and Synonyms
- Rebaudioside D 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]-, 2-O-β-D-glucopyranosyl-β-D-glucopyranosyl ester, (4α)- Synonym
- Rebaudioside D Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1129.16 g/mol | CAS Common Chemistry |
| 1129.1620000000007 g/mol | RDKit | |
| 1129.162 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1OC(CO)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)C3(C)CCCC4(C)C3CCC56CC(=C)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC9OC(CO)C(O)C(O)C9O)(CCC54)C6 | CAS Common Chemistry |
| InChI | InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3/t19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,47-,48-,49-,50+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RPYRMTHVSUWHSV-CUZJHZIBSA-N | CAS Common Chemistry |
| Name | Rebaudioside D | CAS Common Chemistry |
| Heavy Atom Count | 78 | RDKit |
| Hydrogen Bond Acceptors | 28 | RDKit |
| Hydrogen Bond Donors | 17 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 453.28000000000014 Ų | RDKit |
| 453.28 Ų | RDKit | |
| LogP | -7.289699999999998 | RDKit |
| -7.2897 | RDKit | |
| Molar Refractivity | 251.66259999999937 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.94 | RDKit |
| Exact Mass | 1128.4836119200002 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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| 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 = 1129.16 g/mol. Edit any field — others recompute live.
