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Chemical structure of Deapi-platycodin D3

GC35825

Deapi-platycodin D3

Also known as [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Deapi-platycodin D3 is a triterpenoid saponin from the roots of Platycodon grandiflorum

ChemicalCAS67884-05-3MW1255.35FormulaC58H94O29
CAS number
67884-05-3
Molecular weight
1255.35
Formula
C58H94O29
Solubility
DMSO ： 100 mg/mL (79·66 mM; Need ultrasonic)
InChIKey
QDTKFVBGHXCISC-UEZGXTIOSA-N
Catalogue number
GC35825
Brand
GLPBIO
Computed properties PubChem CID 70698190 · XLogP -4.6 · TPSA 474 Ų · H-bond donors 18
XLogP
-4.6
TPSA
474 Ų
H-bond donors
18
H-bond acceptors
29
Rotatable bonds
15
Heavy atoms
87

SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O

Computed descriptors from PubChem (CID 70698190), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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