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Chemical structure of 1,1,1,1-Kestohexaose

GC35032

1,1,1,1-Kestohexaose

Also known as (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

1,1,1,1-Kestohexaose is a fructan oligomer isolated from Poa ampla

ChemicalCAS62512-19-0MW990.86FormulaC36H62O31
CAS number
62512-19-0
Molecular weight
990.86
Formula
C36H62O31
Solubility
H2O ： 250 mg/mL (252·31 mM; Need ultrasonic); DMSO ： 100 mg/mL (100·92 mM; Need ultrasonic)
InChIKey
BWRYDXSZCCQXIF-TWMOFSFSSA-N
Catalogue number
GC35032
Brand
GLPBIO
Computed properties PubChem CID 50938612 · XLogP -11.1 · TPSA 506 Ų · H-bond donors 20
XLogP
-11.1
TPSA
506 Ų
H-bond donors
20
H-bond acceptors
31
Rotatable bonds
21
Heavy atoms
67

SMILES C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO)O)O)O)O

Computed descriptors from PubChem (CID 50938612), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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