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Debenzoylgalloylpaeoniflorin

CAT: 0013-GTR19179586Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19179586Size:5 mg
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Description
Debenzoylgalloylpaeoniflorin (CAS 262350-51-6) is a bioactive natural compound used in life science research. It serves as a reference standard in phytochemical studies and has been investigated in vitro for its potential pharmacological activities, including anti-inflammatory and neuroprotective effects.
CAS Number
262350-51-6
Smiles
C[C@@]12C[C@@]3 (O) O[C@@H] (O1) [C@]1 (CO) [C@H]3C[C@]21O[C@@H]1O[C@H] (COC (=O) c2cc (O) c (O) c (O) c2) [C@@H] (O) [C@H] (O) [C@H]1O
Molecular Formula
C23H28O14
Molecular Weight
528.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Debenzoylgalloylpaeoniflorin
CAS Number262350-51-6
PubChem CID101001427
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,2S,3R,5R,6R,8S)-6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Molecular FormulaC23H28O14
Molecular Weight528.5
XLogP-2.6
Topological Polar Surface Area225
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity938
SMILES
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
InChI
InChI=1S/C23H28O14/c1-20-6-22(32)12-4-23(20,21(12,7-24)19(36-20)37-22)35-18-16(30)15(29)14(28)11(34-18)5-33-17(31)8-2-9(25)13(27)10(26)3-8/h2-3,11-12,14-16,18-19,24-30,32H,4-7H2,1H3/t11-,12-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1
InChIKey
VUMDOEIOARUSRC-PUFBVGNSSA-N
Chemical Structure
2D Structure
2D structure of Debenzoylgalloylpaeoniflorin
CAS: 262350-51-6
CID: 101001427
Formula: C23H28O14
MW: 528.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.5
XLogP3-2.6
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass528.14790556
Monoisotopic Mass528.14790556
Topological Polar Surface Area225 Ų
Heavy Atom Count37
Formal Charge0
Complexity938
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MKA35051-01Debenzoylgalloylpaeoniflorin

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