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Chemical structure of Notoginsenoside S

GC36764

Notoginsenoside S

Also known as (2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxymethyl]oxane-3,4,5-triol

Notoginsenoside S is a compound isolated from Panax notoginseng

ChemicalCAS575446-95-6MW1343.5FormulaC63H106O30
CAS number
575446-95-6
Molecular weight
1343.5
Formula
C63H106O30
Solubility
Soluble in DMSO
InChIKey
AZIGQTILUNTIQH-RJLRDNOXSA-N
Catalogue number
GC36764
Brand
GLPBIO
Computed properties PubChem CID 21674165 · XLogP -2.7 · TPSA 475 Ų · H-bond donors 18
XLogP
-2.7
TPSA
475 Ų
H-bond donors
18
H-bond acceptors
30
Rotatable bonds
20
Heavy atoms
93

SMILES CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)C

Computed descriptors from PubChem (CID 21674165), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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