chempirical

Rebaudioside D

C50H80O28CAS 63279-13-01129.16 g/mol

Open in Covalent MOL file
OOOOHOHOHOOHOHOOHOHOOHOHOOOOHOHHOHOOOOHOHOHOH
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C50H80O28
Molar mass
1129.16 g/mol
Exact mass
1128.4836 Da
logP
-7.29Crippen estimate
Polar surface area
453.3 Ų
H-bond donors / acceptors
17 / 28
Rotatable bonds
15
Stereocentres
R, S, S, R, S, 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
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
InChIKey
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

Weigh it out

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

Names and synonyms

1 names
  • 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)-

Work with Rebaudioside D

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 A58543-16-194 % similar Stevioside57817-89-793 % similar Rebaudioside N1220616-46-590 % similar Rebaudioside C63550-99-287 % similar Rebaudioside G127345-21-587 % similar Rubusoside64849-39-484 % similar Rebaudioside B58543-17-281 % similar

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

Elsewhere

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