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Chemical structure of Dipsanoside A

GC35869

Dipsanoside A

Also known as methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-4-[(E)-3-[(2S,3R,4R)-5-[[(1S,4aS,6R,7S,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Dipsanoside A is a novel tetrairidoid glucoside from Dipsacus asper

ChemicalCAS889678-62-0MW1475.4FormulaC66H90O37
CAS number
889678-62-0
Molecular weight
1475.4
Formula
C66H90O37
Solubility
Soluble in DMSO
InChIKey
JGFCDHIJCNLFPY-OWONSMEPSA-N
Catalogue number
GC35869
Brand
GLPBIO
Computed properties PubChem CID 11722285 · XLogP -4 · TPSA 557 Ų · H-bond donors 16
XLogP
-4
TPSA
557 Ų
H-bond donors
16
H-bond acceptors
37
Rotatable bonds
28
Heavy atoms
103

SMILES C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CO[C@H]([C@@H]([C@@H]4C/C=C(/C=O)\[C@H]5[C@H]([C@@H](OC=C5C(=O)O[C@@H]6C[C@H]7[C@@H]([C@@H]6C)[C@@H](OC=C7C(=O)OC)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)C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

Computed descriptors from PubChem (CID 11722285), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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