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Anti-inflammatory agent 35 5mg

CAT: 0628-A24128-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A24128-5Size:5 mg
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CAS Number
2293951-00-3

Chemical Information

Anti-inflammatory agent 35
CAS Number2293951-00-3
PubChem CID155549737
IUPAC Name[2-methoxy-4-[(E)-3-oxo-3-[(3E)-2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate
Molecular FormulaC27H29NO8
Molecular Weight495.5
XLogP3.7
Topological Polar Surface Area101
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity826
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)N2CCC/C(=C\C3=CC(=C(C(=C3)OC)OC)OC)/C2=O)OC
InChI
InChI=1S/C27H29NO8/c1-17(29)36-21-10-8-18(14-22(21)32-2)9-11-25(30)28-12-6-7-20(27(28)31)13-19-15-23(33-3)26(35-5)24(16-19)34-4/h8-11,13-16H,6-7,12H2,1-5H3/b11-9+,20-13+
InChIKey
QLGWATTXCFBRGY-ZEQSIELKSA-N
Chemical Structure
2D Structure
2D structure of Anti-inflammatory agent 35
CAS: 2293951-00-3
CID: 155549737
Formula: C27H29NO8
MW: 495.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.5
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass495.18931688
Monoisotopic Mass495.18931688
Topological Polar Surface Area101 Ų
Heavy Atom Count36
Formal Charge0
Complexity826
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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