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EM-800

CAT: 0013-GTR19199266-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199266-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
EM-800
CAS Number
182167-03-9
Field of Research
Metabolism Research
Smiles
CC1=C ([C@@H] (OC=2C1=CC=C (OC (C (C) (C) C) =O) C2) C3=CC=C (OCCN4CCCCC4) C=C3) C5=CC=C (OC (C (C) (C) C) =O) C=C5
Molecular Formula
C39H47NO6
Molecular Weight
625.79
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Unii-xcr716lecp
CAS Number182167-03-9
PubChem CID9873952
IUPAC Name[4-[(2S)-7-(2,2-dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate
Molecular FormulaC39H47NO6
Molecular Weight625.8
XLogP8.2
Topological Polar Surface Area74.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count46
Formal Charge0
Complexity1050
SMILES
CC1=C([C@@H](OC2=C1C=CC(=C2)OC(=O)C(C)(C)C)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)OC(=O)C(C)(C)C
InChI
InChI=1S/C39H47NO6/c1-26-32-20-19-31(45-37(42)39(5,6)7)25-33(32)46-35(34(26)27-11-17-30(18-12-27)44-36(41)38(2,3)4)28-13-15-29(16-14-28)43-24-23-40-21-9-8-10-22-40/h11-20,25,35H,8-10,21-24H2,1-7H3/t35-/m0/s1
InChIKey
OEKMGABCSLYWOP-DHUJRADRSA-N
Chemical Structure
2D Structure
2D structure of Unii-xcr716lecp
CAS: 182167-03-9
CID: 9873952
Formula: C39H47NO6
MW: 625.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight625.8
XLogP38.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass625.34033822
Monoisotopic Mass625.34033822
Topological Polar Surface Area74.3 Ų
Heavy Atom Count46
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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