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Molecule

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

Identifiers

CAS Registry Number

58543-16-1

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 Key

HELXLJCILKEWJH-NCGAPWICSA-N

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

Names and Synonyms

  • Rebaudioside A 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]-, β-D-glucopyranosyl ester, (4α)- Synonym
  • Rebaudioside A Synonym
  • Glycoside X Synonym
  • Glycoside A3, from Steviarebaudiana Synonym
  • 4G-S Synonym
  • Sweetener 4G-S Synonym
  • Stevioside a3 Synonym
  • Sooolite!-Pure Synonym
  • Rebiana Synonym
  • Pure Via Synonym
  • Reb-A 97 Synonym
  • RA 95 Synonym
  • Rebaudiana a Synonym
  • SG 95RA50 Synonym
  • SG 95RA85 Synonym
  • SG 95RA60 Synonym
  • SG 95RA70 Synonym
  • SG 95RA80 Synonym
  • SG 95RA90 Synonym
  • Chrysanta AR-P Synonym
  • Steviafin RJ Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 967.02 g/mol CAS Common Chemistry
967.0210000000008 g/mol RDKit
967.021 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
374.13 Ų RDKit
LogP -5.1138999999999815 RDKit
-5.1139 RDKit
Molar Refractivity 219.02919999999943 cm³/mol RDKit
Ring Count 8 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.9318 RDKit
0.93 chempirical lib
Exact Mass 966.4307885000002 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration 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 = 967.02 g/mol. Edit any field — others recompute live.

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