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Chemical structure of Dactylorhin A

GC60738

Dactylorhin A

Also known as bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate

Dactylorhin A, a succinate derivative ester, is isolated from rhizomes of Gymnadenia conopsea

ChemicalCAS256459-34-4MW888.86FormulaC40H56O22
CAS number
256459-34-4
Molecular weight
888.86
Formula
C40H56O22
Solubility
DMSO ： 100 mg/mL (112·50 mM; Need ultrasonic)
InChIKey
QUCKZYFUROTIBC-HDQVGPIMSA-N
Catalogue number
GC60738
Brand
GLPBIO
Computed properties PubChem CID 10819499 · XLogP -2.1 · TPSA 351 Ų · H-bond donors 12
XLogP
-2.1
TPSA
351 Ų
H-bond donors
12
H-bond acceptors
22
Rotatable bonds
20
Heavy atoms
62

SMILES CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

Computed descriptors from PubChem (CID 10819499), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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