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Ass-52

CAT: 0013-GTR19195724Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195724Size:25 mg
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Description
Ass-52 is a synthetic analog of the peptide hormone somatostatin. It is utilized in biochemical research to study somatostatin receptor signaling and function in both in vitro cellular assays and in vivo physiological models.
CAS Number
150747-53-8
Field of Research
Cancer Biology
Smiles
[H][C@]1 (NC (=O) [C@H] (CCCCN) NC (=O) [C@@H] (Cc2c[nH]c3ccccc23) NC (=O) [C@H] (Cc2ccccc2) NC (=O) CC2 (CCCCC2) SSC[C@H] (NC1=O) C (=O) NCCO) [C@@H] (C) O
Molecular Formula
C43H60N8O8S2
Molecular Weight
881.12
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ass 52

structure given in first source

CAS Number150747-53-8
PubChem CID164490
IUPAC Name16-(4-aminobutyl)-22-benzyl-13-(1-hydroxyethyl)-N-(2-hydroxyethyl)-19-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carboxamide
Molecular FormulaC43H60N8O8S2
Molecular Weight881.1
XLogP2.2
Topological Polar Surface Area307
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count61
Formal Charge0
Complexity1470
SMILES
CC(C1C(=O)NC(CSSC2(CCCCC2)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)C(=O)NCCO)O
InChI
InChI=1S/C43H60N8O8S2/c1-27(53)37-42(59)50-35(38(55)45-20-21-52)26-60-61-43(17-9-3-10-18-43)24-36(54)47-33(22-28-12-4-2-5-13-28)40(57)49-34(23-29-25-46-31-15-7-6-14-30(29)31)41(58)48-32(39(56)51-37)16-8-11-19-44/h2,4-7,12-15,25,27,32-35,37,46,52-53H,3,8-11,16-24,26,44H2,1H3,(H,45,55)(H,47,54)(H,48,58)(H,49,57)(H,50,59)(H,51,56)
InChIKey
FTKJTBHBOQHLOW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ass 52
CAS: 150747-53-8
CID: 164490
Formula: C43H60N8O8S2
MW: 881.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight881.1
XLogP32.2
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass880.39755325
Monoisotopic Mass880.39755325
Topological Polar Surface Area307 Ų
Heavy Atom Count61
Formal Charge0
Complexity1470
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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