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Ass 51

CAT: 0013-GTR19195746Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195746Size:25 mg
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Description
Ass 51 is a synthetic peptide analog of somatostatin. It is utilized in biochemical research to study somatostatin receptor function and signaling pathways in both cellular (in vitro) and animal (in vivo) experimental models.
CAS Number
150747-52-7
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) NC (C) (CO) CO) [C@@H] (C) O
Molecular Formula
C45H64N8O9S2
Molecular Weight
925.17
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ass 51

structure given in first source

CAS Number150747-52-7
PubChem CID164489
IUPAC Name16-(4-aminobutyl)-22-benzyl-N-(1,3-dihydroxy-2-methylpropan-2-yl)-13-(1-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 FormulaC45H64N8O9S2
Molecular Weight925.2
XLogP1.8
Topological Polar Surface Area328
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Heavy Atom Count64
Formal Charge0
Complexity1560
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)NC(C)(CO)CO)O
InChI
InChI=1S/C45H64N8O9S2/c1-28(56)38-43(62)51-36(42(61)53-44(2,26-54)27-55)25-63-64-45(18-10-4-11-19-45)23-37(57)48-34(21-29-13-5-3-6-14-29)40(59)50-35(22-30-24-47-32-16-8-7-15-31(30)32)41(60)49-33(39(58)52-38)17-9-12-20-46/h3,5-8,13-16,24,28,33-36,38,47,54-56H,4,9-12,17-23,25-27,46H2,1-2H3,(H,48,57)(H,49,60)(H,50,59)(H,51,62)(H,52,58)(H,53,61)
InChIKey
NJVMKJXFXIAJHE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ass 51
CAS: 150747-52-7
CID: 164489
Formula: C45H64N8O9S2
MW: 925.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight925.2
XLogP31.8
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Exact Mass924.42376800
Monoisotopic Mass924.42376800
Topological Polar Surface Area328 Ų
Heavy Atom Count64
Formal Charge0
Complexity1560
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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