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CMLD-2

CAT: 0127-BUP12185-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12185-05Size:100 mg
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CAS Number
958843-91-9
Purity
=98%
Smiles
COc1ccc(cc1)C(CC(=O)N1CCCC1)c1c(OC)cc(OC)c2c(cc(=O)oc12)-c1ccccc1

Chemical Information

Cmld-2

Hu antigen R (HuR) inhibitor

CAS Number958843-91-9
PubChem CID16746438
IUPAC Name5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylchromen-2-one
Molecular FormulaC31H31NO6
Molecular Weight513.6
XLogP4.6
Topological Polar Surface Area74.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity839
SMILES
COC1=CC=C(C=C1)C(CC(=O)N2CCCC2)C3=C(C=C(C4=C3OC(=O)C=C4C5=CC=CC=C5)OC)OC
InChI
InChI=1S/C31H31NO6/c1-35-22-13-11-21(12-14-22)23(17-27(33)32-15-7-8-16-32)29-25(36-2)19-26(37-3)30-24(18-28(34)38-31(29)30)20-9-5-4-6-10-20/h4-6,9-14,18-19,23H,7-8,15-17H2,1-3H3
InChIKey
PROGRNRRJJYCNX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cmld-2
CAS: 958843-91-9
CID: 16746438
Formula: C31H31NO6
MW: 513.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.6
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass513.21513771
Monoisotopic Mass513.21513771
Topological Polar Surface Area74.3 Ų
Heavy Atom Count38
Formal Charge0
Complexity839
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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