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ASB 14780

CAT: 0013-GTR19190416-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19190416-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ASB 14780
CAS Number
1069046-00-9
Purity
99.71% (May vary between batches)
Smiles
O=C (O) CCC=1C=CC2=C (C1) C (=CN2C3=CC=C (OC=4C=CC=CC4) C=C3) CCC=5C=CC=CC5.OCC (N) (CO) CO
Molecular Formula
C35H38N2O6
Molecular Weight
582.70
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-Amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CAS Number1069046-00-9
PubChem CID68519061
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
Molecular FormulaC35H38N2O6
Molecular Weight582.7
Topological Polar Surface Area138
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count43
Formal Charge0
Complexity702
SMILES
C1=CC=C(C=C1)CCC2=CN(C3=C2C=C(C=C3)CCC(=O)O)C4=CC=C(C=C4)OC5=CC=CC=C5.C(C(CO)(CO)N)O
InChI
InChI=1S/C31H27NO3.C4H11NO3/c33-31(34)20-13-24-12-19-30-29(21-24)25(14-11-23-7-3-1-4-8-23)22-32(30)26-15-17-28(18-16-26)35-27-9-5-2-6-10-27;5-4(1-6,2-7)3-8/h1-10,12,15-19,21-22H,11,13-14,20H2,(H,33,34);6-8H,1-3,5H2
InChIKey
MBPXGBINIINSEU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CAS: 1069046-00-9
CID: 68519061
Formula: C35H38N2O6
MW: 582.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight582.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass582.27298694
Monoisotopic Mass582.27298694
Topological Polar Surface Area138 Ų
Heavy Atom Count43
Formal Charge0
Complexity702
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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