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Nyasicol

CAT: 0931-TN4681-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN4681-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
111518-95-7
Target
Others
Related Pathways
Others
Bioactivity
Nyasicol is a natural product found in the methanol extract of fresh leaves of Molineria latifolia.
Smiles
[C@@H]([C@H](CC#CC1=CC(O)=C(O)C=C1)O)(O)C2=CC(O)=C(O)C=C2
Molecular Formula
C17H16O6
Molecular Weight
316.31
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Nyasicol
CAS Number111518-95-7
PubChem CID75492724
IUPAC Name4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol
Molecular FormulaC17H16O6
Molecular Weight316.30
XLogP1.4
Topological Polar Surface Area121
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity441
SMILES
C1=CC(=C(C=C1C#CC[C@H]([C@@H](C2=CC(=C(C=C2)O)O)O)O)O)O
InChI
InChI=1S/C17H16O6/c18-12-6-4-10(8-15(12)21)2-1-3-14(20)17(23)11-5-7-13(19)16(22)9-11/h4-9,14,17-23H,3H2/t14-,17-/m1/s1
InChIKey
AJTKBQHYQXHTTQ-RHSMWYFYSA-N
Chemical Structure
2D Structure
2D structure of Nyasicol
CAS: 111518-95-7
CID: 75492724
Formula: C17H16O6
MW: 316.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight316.30
XLogP31.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass316.09468823
Monoisotopic Mass316.09468823
Topological Polar Surface Area121 Ų
Heavy Atom Count23
Formal Charge0
Complexity441
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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