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Syringin pentaacetate

CAT: 0804-HY-N1188Size: 1 EachDry Ice: NoHazardous: No
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Description
Syringin pentaacetate is a Phenylpropanoids product that can be isolated from the herbs of Liriodendron chinense (Hemsl.) Sarg.[1].
CAS Number
92233-55-1
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/syringin-pentaacetate.html
Smiles
COC1=C(O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C(OC)=CC(/C=C/COC(C)=O)=C1
Molecular Formula
C27H34O14
Molecular Weight
582.55
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Syringin pentaacetate
CAS Number92233-55-1
PubChem CID14130918
IUPAC Name[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] acetate
Molecular FormulaC27H34O14
Molecular Weight582.5
XLogP1.8
Topological Polar Surface Area168
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Heavy Atom Count41
Formal Charge0
Complexity934
SMILES
CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC
InChI
InChI=1S/C27H34O14/c1-14(28)35-10-8-9-19-11-20(33-6)23(21(12-19)34-7)41-27-26(39-18(5)32)25(38-17(4)31)24(37-16(3)30)22(40-27)13-36-15(2)29/h8-9,11-12,22,24-27H,10,13H2,1-7H3/b9-8+/t22-,24-,25+,26-,27+/m1/s1
InChIKey
KEQKIMKYTIOSCP-WSUMOVQPSA-N
Chemical Structure
2D Structure
2D structure of Syringin pentaacetate
CAS: 92233-55-1
CID: 14130918
Formula: C27H34O14
MW: 582.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight582.5
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Exact Mass582.19485575
Monoisotopic Mass582.19485575
Topological Polar Surface Area168 Ų
Heavy Atom Count41
Formal Charge0
Complexity934
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A12041-20Syringin 20mg
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