chempirical

Rebaudioside B

C38H60O18CAS 58543-17-2804.88 g/mol

Open in Covalent MOL file
OHOOOOHOHOOOHOHOHOHOOHOHOHOHO
AcetalAlcoholAlkeneCarboxylic acidEther

Properties

Molecular formula
C38H60O18
Molar mass
804.88 g/mol
Exact mass
804.3780 Da
logP
-2.37Crippen estimate
Polar surface area
295.0 Ų
H-bond donors / acceptors
11 / 17
Rotatable bonds
10
Stereocentres
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
58543-17-2
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
InChIKey
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

Weigh it out

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

Names and synonyms

3 names
  • Kaur-16-en-18-oic acid, 13-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyranosyl)oxy]-, (4α)-
  • (4α)-13-[(O-β-D-Glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyranosyl)oxy]kaur-16-en-18-oic acid
  • Stevioside a4

Work with Rebaudioside B

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

Steviolbioside41093-60-193 % similar Rebaudioside M1220616-44-383 % similar Rebaudioside A58543-16-183 % similar Rebaudioside D63279-13-081 % similar Rebaudioside N1220616-46-577 % similar Rebaudioside C63550-99-277 % similar Rubusoside64849-39-472 % similar Steviol471-80-753 % similar

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

Same formula

Rebaudioside G127345-21-5 Stevioside57817-89-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook