chempirical

Rebaudioside M

C56H90O33CAS 1220616-44-31291.30 g/mol

Open in Covalent MOL file
OOOHHOOOOHHOHOOHOOHOHOOHOHOOOHOOHOOHOOHOHOHOOOHOHOHHO
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C56H90O33
Molar mass
1291.30 g/mol
Exact mass
1290.5364 Da
logP
-9.47Crippen estimate
Polar surface area
532.4 Ų
H-bond donors / acceptors
20 / 33
Rotatable bonds
18
Stereocentres
S, R, S, R, R, S, S, R, S, R, R, S, R, S, S, R, S, R, S, S, R, S, R, S, R, R, S, R, S, S, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
1220616-44-3
SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChIKey
GSGVXNMGMKBGQU-PHESRWQRSA-N
InChI
InChI=1S/C56H90O33/c1-19-11-55-9-5-26-53(2,7-4-8-54(26,3)52(77)88-50-44(86-48-40(75)36(71)30(65)22(14-59)80-48)42(32(67)24(16-61)82-50)84-46-38(73)34(69)28(63)20(12-57)78-46)27(55)6-10-56(19,18-55)89-51-45(87-49-41(76)37(72)31(66)23(15-60)81-49)43(33(68)25(17-62)83-51)85-47-39(74)35(70)29(64)21(13-58)79-47/h20-51,57-76H,1,4-18H2,2-3H3/t20-,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-,46+,47+,48+,49+,50+,51+,53-,54-,55-,56+/m1/s1

Weigh it out

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

Work with Rebaudioside M

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

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

Elsewhere

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