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Chemical structure of Rebaudioside J

GC37079

Rebaudioside J

Also known as [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

Rebaudioside J is a diterpene glycoside that can be found in Stevia rebaudiana

ChemicalCAS1313049-59-0MW1113.15FormulaC50H80O27
CAS number
1313049-59-0
Molecular weight
1113.15
Formula
C50H80O27
Solubility
Soluble in DMSO
InChIKey
HINSNOJRHFIMKB-DJDMUFINSA-N
Catalogue number
GC37079
Brand
GLPBIO
Computed properties PubChem CID 101797534 · XLogP -3.9 · TPSA 433 Ų · H-bond donors 16
XLogP
-3.9
TPSA
433 Ų
H-bond donors
16
H-bond acceptors
27
Rotatable bonds
15
Heavy atoms
77

SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)[C@@]3(CCC[C@@]4([C@@H]3CC[C@]56[C@H]4CC[C@](C5)(C(=C)C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)CO)O)O)O)O)O

Computed descriptors from PubChem (CID 101797534), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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