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Chemical structure of Bacoside A3

GC18312

Bacoside A3

Also known as (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Bacoside A3 is a triterpenoid saponin first isolated from B

ChemicalCAS157408-08-7MW929.1FormulaC47H76O18
CAS number
157408-08-7
Molecular weight
929.1
Formula
C47H76O18
Solubility
DMSO ： 100 mg/mL (107·63 mM; Need ultrasonic)
InChIKey
CDEVGTJBRPBOPH-INTDMYAHSA-N
Catalogue number
GC18312
Brand
GLPBIO
Computed properties PubChem CID 91827005 · XLogP 2.1 · TPSA 276 Ų · H-bond donors 10
XLogP
2.1
TPSA
276 Ų
H-bond donors
10
H-bond acceptors
18
Rotatable bonds
10
Heavy atoms
65

SMILES CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)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](O9)CO)O)O)C)(C)O)C

Computed descriptors from PubChem (CID 91827005), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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