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Bacoside A1

CAT: 0013-GTR19221969-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221969-02Size:5 mg
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Description
Bacoside A1 is a bioactive triterpenoid saponin isolated from Bacopa monnieri. It is widely used in neuroscience research, with in vitro and in vivo studies indicating potential neuroprotective and cognitive-enhancing properties.
CAS Number
58798-94-0
Smiles
C\C (C) =C\[C@H]1C[C@] (C) (O) [C@@H]2[C@H]3CC[C@@H]4[C@@]5 (C) CC[C@H] (O[C@@H]6OC[C@H] (O) [C@H] (O[C@@H]7O[C@@H] (CO) [C@H] (O) [C@H]7O) [C@H]6O) C (C) (C) [C@@H]5CC[C@@]4 (C) [C@@]33CO[C@@]2 (C3) O1
Molecular Formula
C40H64O12
Molecular Weight
736.94
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Bacoside A1
CAS Number58798-94-0
PubChem CID133561661
IUPAC Name4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-[[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]oxane-3,5-diol
Molecular FormulaC40H64O12
Molecular Weight736.9
XLogP3.8
Topological Polar Surface Area177
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count52
Formal Charge0
Complexity1400
SMILES
CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(O8)CO)O)O)O)C)(C)O)C
InChI
InChI=1S/C40H64O12/c1-20(2)14-21-15-38(7,46)32-22-8-9-26-36(5)12-11-27(35(3,4)25(36)10-13-37(26,6)39(22)18-40(32,52-21)48-19-39)50-33-30(45)31(23(42)17-47-33)51-34-29(44)28(43)24(16-41)49-34/h14,21-34,41-46H,8-13,15-19H2,1-7H3
InChIKey
ZQOWXUBGLKIVHR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bacoside A1
CAS: 58798-94-0
CID: 133561661
Formula: C40H64O12
MW: 736.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight736.9
XLogP33.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass736.43977747
Monoisotopic Mass736.43977747
Topological Polar Surface Area177 Ų
Heavy Atom Count52
Formal Charge0
Complexity1400
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count19
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
M34688-01Bacoside A
HY-N1989A-01Bacoside A (mixture)
MBS5760168Bacoside A3
TBZ2509Bacoside A1
MBS5800866Bacoside A2
HY-N5064RBacoside A3 (Standard)

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