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Chemical structure of Ardisiacrispin B

GC65163

Ardisiacrispin B

Also known as (2R,4S,5R,8R,10S,13R,14R,18R,20S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde

Ardisiacrispin B is a natural triterpenoid saponin compound isolated from the traditional Chinese medicinal plant Ardisia

ChemicalCAS112766-96-8MW1075.24FormulaC53H86O22
CAS number
112766-96-8
Molecular weight
1075.24
Formula
C53H86O22
Solubility
DMSO： 100 mg/mL
InChIKey
ZDIHSHLFPFGAGP-GRWMUYEGSA-N
Catalogue number
GC65163
Brand
GLPBIO
Computed properties PubChem CID 194981 · XLogP -0.6 · TPSA 343 Ų · H-bond donors 12
XLogP
-0.6
TPSA
343 Ų
H-bond donors
12
H-bond acceptors
22
Rotatable bonds
11
Heavy atoms
75

SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H](C(O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CCC89[C@@H]1C[C@@](CCC1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C=O)C)CO)O)O)O)O)O

Computed descriptors from PubChem (CID 194981), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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