chempirical

Rebaudioside N

C56H90O32CAS 1220616-46-51275.30 g/mol

Open in Covalent MOL file
OOOOHOHOOOHOHHOHOOOHOOHOHOOHOHOOOOHOHHOHOOOOHOHOHOH
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C56H90O32
Molar mass
1275.30 g/mol
Exact mass
1274.5415 Da
logP
-8.44Crippen estimate
Polar surface area
512.2 Ų
H-bond donors / acceptors
19 / 32
Rotatable bonds
17
Stereocentres
R, S, S, R, S, R, R, S, S, R, S, S, R, R, S, S, R, R, R, R, S, S, R, R, S, S, R, S, S, R, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
1220616-46-5
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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[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
AKEKAGBWNXIWSS-ZFXKUSSPSA-N
InChI
InChI=1S/C56H90O32/c1-19-12-55-10-6-26-53(3,8-5-9-54(26,4)52(76)87-50-44(85-46-38(72)34(68)28(62)20(2)77-46)42(32(66)24(16-60)81-50)83-47-39(73)35(69)29(63)21(13-57)78-47)27(55)7-11-56(19,18-55)88-51-45(86-49-41(75)37(71)31(65)23(15-59)80-49)43(33(67)25(17-61)82-51)84-48-40(74)36(70)30(64)22(14-58)79-48/h20-51,57-75H,1,5-18H2,2-4H3/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-/m0/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]-, O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyranosyl ester, (4α)-

Work with Rebaudioside N

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

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

Elsewhere

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