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MSK-195

CAT: 0024-sc-202712Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-202712Size:1 mg
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CAS Number
289902-82-5

Chemical Information

CID 9956995
CAS Number289902-82-5
PubChem CID9956995
IUPAC Name[2-[[[2-[4-(2-aminoethoxy)-3-methoxyphenyl]acetyl]amino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
Molecular FormulaC28H40N2O5
Molecular Weight484.6
XLogP4.4
Topological Polar Surface Area99.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Heavy Atom Count35
Formal Charge0
Complexity650
SMILES
CC1=C(C=C(C=C1)CC(CNC(=O)CC2=CC(=C(C=C2)OCCN)OC)COC(=O)C(C)(C)C)C
InChI
InChI=1S/C28H40N2O5/c1-19-7-8-21(13-20(19)2)14-23(18-35-27(32)28(3,4)5)17-30-26(31)16-22-9-10-24(34-12-11-29)25(15-22)33-6/h7-10,13,15,23H,11-12,14,16-18,29H2,1-6H3,(H,30,31)
InChIKey
QCXKDTJMFXXVLP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 9956995
CAS: 289902-82-5
CID: 9956995
Formula: C28H40N2O5
MW: 484.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.6
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Exact Mass484.29372238
Monoisotopic Mass484.29372238
Topological Polar Surface Area99.9 Ų
Heavy Atom Count35
Formal Charge0
Complexity650
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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