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13-O-Acetylcorianin

CAT: 0931-TN2614Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN2614Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
108887-44-1
Target
Others
Related Pathways
Others
Bioactivity
13-O-Acetylcorianin is a natural product of Coriaria, Coriariaceae. The catalog number is TN2614 and the CAS number is 108887-44-1. 13-O-Acetylcorianin can be used as a reference standard.
Smiles
CC(=O)OC12COC3C4OC(=O)C(C4C(C)=C)C(O)(C4OC14)C23C |THB:14:13:9.10:7.17.22|
Molecular Formula
C17H20O7
Molecular Weight
336.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 73834167
CAS Number108887-44-1
PubChem CID73834167
IUPAC Name(1-hydroxy-13-methyl-11-oxo-14-prop-1-en-2-yl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-5-yl) acetate
Molecular FormulaC17H20O7
Molecular Weight336.3
XLogP0.1
Topological Polar Surface Area94.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity703
SMILES
CC(=C)C1C2C3C4(C(CO3)(C5C(C4(C1C(=O)O2)O)O5)OC(=O)C)C
InChI
InChI=1S/C17H20O7/c1-6(2)8-9-14(19)22-10(8)11-15(4)16(5-21-11,24-7(3)18)12-13(23-12)17(9,15)20/h8-13,20H,1,5H2,2-4H3
InChIKey
GHRWKEZPHWVFKN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 73834167
CAS: 108887-44-1
CID: 73834167
Formula: C17H20O7
MW: 336.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.3
XLogP30.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass336.12090297
Monoisotopic Mass336.12090297
Topological Polar Surface Area94.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity703
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count9
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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