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ONO-8713

CAT: 0127-BUP09296-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09296-02Size:10 mg
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CAS Number
459411-08-6
Purity
=98%
Smiles
N(S(=O)(=O)C1=CC=CO1)(CC(C)C)C2=C(OCC3=CC=C(C=CC(O)=O)C=C3)C=C(C(F)(F)F)C=C2

Chemical Information

Ono-8713

EP1 receptors antagonist; structure in first source

CAS Number459411-08-6
PubChem CID9936595
IUPAC Name(E)-3-[4-[[2-[furan-2-ylsulfonyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
Molecular FormulaC25H24F3NO6S
Molecular Weight523.5
XLogP5.7
Topological Polar Surface Area105
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count36
Formal Charge0
Complexity849
SMILES
CC(C)CN(C1=C(C=C(C=C1)C(F)(F)F)OCC2=CC=C(C=C2)/C=C/C(=O)O)S(=O)(=O)C3=CC=CO3
InChI
InChI=1S/C25H24F3NO6S/c1-17(2)15-29(36(32,33)24-4-3-13-34-24)21-11-10-20(25(26,27)28)14-22(21)35-16-19-7-5-18(6-8-19)9-12-23(30)31/h3-14,17H,15-16H2,1-2H3,(H,30,31)/b12-9+
InChIKey
LOQMSUDLLHPPHQ-FMIVXFBMSA-N
Chemical Structure
2D Structure
2D structure of Ono-8713
CAS: 459411-08-6
CID: 9936595
Formula: C25H24F3NO6S
MW: 523.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight523.5
XLogP35.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass523.12764315
Monoisotopic Mass523.12764315
Topological Polar Surface Area105 Ų
Heavy Atom Count36
Formal Charge0
Complexity849
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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