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Chemical structure of Platycodin D2

GC36936

Platycodin D2

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

Platycodin D2 is a saponin isolated from Platycodon grandiflorum, with anti-cancer activity

ChemicalCAS66663-90-9MW1387.46FormulaC63H102O33
CAS number
66663-90-9
Molecular weight
1387.46
Formula
C63H102O33
Solubility
Soluble in DMSO
InChIKey
PXQNZQURQNZGKZ-MXNHKPIDSA-N
Catalogue number
GC36936
Brand
GLPBIO
Computed properties PubChem CID 53317652 · XLogP -5.3 · TPSA 532 Ų · H-bond donors 20
XLogP
-5.3
TPSA
532 Ų
H-bond donors
20
H-bond acceptors
33
Rotatable bonds
18
Heavy atoms
96

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)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)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[C@H]1[C@@H]([C@](CO1)(CO)O)O)O

Computed descriptors from PubChem (CID 53317652), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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