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7α-Galloyloxysweroside

CAT: 0931-TN5555Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN5555Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2222365-76-4
Bioactivity
7α-Galloyloxysweroside is a natural product for research related to life sciences. The catalog number is TN5555 and the CAS number is 2222365-76-4.
Smiles
OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)OC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
Molecular Formula
C23H26O14
Molecular Weight
526.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

7alpha-Galloyloxysweroside
CAS Number2222365-76-4
PubChem CID168013464
IUPAC Name[(3S,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] 3,4,5-trihydroxybenzoate
Molecular FormulaC23H26O14
Molecular Weight526.4
XLogP-0.3
Topological Polar Surface Area222
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity881
SMILES
C=C[C@@H]1[C@@H]2C[C@H](OC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI
InChI=1S/C23H26O14/c1-2-9-10-5-15(35-20(31)8-3-12(25)16(27)13(26)4-8)36-21(32)11(10)7-33-22(9)37-23-19(30)18(29)17(28)14(6-24)34-23/h2-4,7,9-10,14-15,17-19,22-30H,1,5-6H2/t9-,10+,14-,15+,17-,18+,19-,22+,23+/m1/s1
InChIKey
ZZPYUMARYUNGIK-UOROHSSLSA-N
Chemical Structure
2D Structure
2D structure of 7alpha-Galloyloxysweroside
CAS: 2222365-76-4
CID: 168013464
Formula: C23H26O14
MW: 526.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight526.4
XLogP3-0.3
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass526.13225550
Monoisotopic Mass526.13225550
Topological Polar Surface Area222 Ų
Heavy Atom Count37
Formal Charge0
Complexity881
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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