chempirical

Rebaudioside A

C44H70O23CAS 58543-16-1967.02 g/mol

Open in Covalent MOL file
OOOOHOHOHOHOOHOHOOOOHOHHOHOOOOHOHOHOH
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C44H70O23
Molar mass
967.02 g/mol
Exact mass
966.4308 Da
Melting point
212 °C
logP
-5.11Crippen estimate
Polar surface area
374.1 Ų
H-bond donors / acceptors
14 / 23
Rotatable bonds
12
Stereocentres
R, S, S, R, S, R, S, S, R, R, S, S, R, R, S, S, R, S, S, R, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS 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
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

20 names · show all
  • 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)-
  • Glycoside X
  • Glycoside A3, from steviarebaudiana
  • 4G-S
  • Sweetener 4G-S
  • Stevioside a3
  • Sooolite!-pure
  • Rebiana
  • Pure via
  • Reb-A 97
  • RA 95
  • Rebaudiana a
  • SG 95RA50
  • SG 95RA85
  • SG 95RA60
  • SG 95RA70
  • SG 95RA80
  • SG 95RA90
  • Chrysanta AR-P
  • Steviafin RJ

Work with Rebaudioside A

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Rebaudioside M1220616-44-397 % similar Rebaudioside D63279-13-094 % similar Stevioside57817-89-793 % similar Rebaudioside C63550-99-292 % similar Rebaudioside G127345-21-592 % similar Rebaudioside N1220616-46-589 % similar Rubusoside64849-39-489 % similar Rebaudioside B58543-17-283 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia