Pentetreotide (CHEM122875)
| Record Information | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | ||||||||
| Creation Date | 2026-04-06 10:50:35 UTC | ||||||||
| Update Date | 2026-05-14 19:23:34 UTC | ||||||||
| Accession Number | CHEM122875 | ||||||||
| Identification | |||||||||
| Common Name | Pentetreotide | ||||||||
| Class | Small Molecule | ||||||||
| Description | Not Available | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C63H87N13O19S2 | ||||||||
| Average Molecular Mass | 1394.580 g/mol | ||||||||
| Monoisotopic Mass | 1393.568 g/mol | ||||||||
| CAS Registry Number | 138661-02-6 | ||||||||
| IUPAC Name | 2-{[2-({2-[({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl](carboxymethyl)amino}acetic acid | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 | ||||||||
| InChI Identifier | InChI=1S/C63H87N13O19S2/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88) | ||||||||
| InChI Key | CNLWNYCFDMAZCB-UHFFFAOYSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Classification | Not classified | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra |
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| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
| Not Available | |||||||||
| External Links | |||||||||
| Identifiers | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
