Irucalantide (CHEM137695)
| Record Information | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | ||||||||
| Creation Date | 2026-04-15 18:16:19 UTC | ||||||||
| Update Date | 2026-05-14 20:49:09 UTC | ||||||||
| Accession Number | CHEM137695 | ||||||||
| Identification | |||||||||
| Common Name | Irucalantide | ||||||||
| Class | Small Molecule | ||||||||
| Description | Not Available | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C76H106N20O18S3 | ||||||||
| Average Molecular Mass | 1683.990 g/mol | ||||||||
| Monoisotopic Mass | 1682.716 g/mol | ||||||||
| CAS Registry Number | 1631160-47-8 | ||||||||
| IUPAC Name | Not Available | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | [H][C@@]12CCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CSCC1=CC3=CC(CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC4=CN=CN4)NC[C@H](C)NC(=O)[C@]([H])(CSC3)NC(=O)[C@H](CCCCNC(N)=N)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC2=O)C(N)=O)=C1)NC(C)=O | ||||||||
| InChI Identifier | InChI=1S/C76H106N20O18S3/c1-40(2)22-53-68(107)94-58(64(78)103)36-115-33-45-23-46-25-47(24-45)35-117-38-60(72(111)85-41(3)30-83-52(28-48-31-81-39-84-48)67(106)88-51(17-18-62(77)100)66(105)90-55(29-63(101)102)70(109)89-53)95-65(104)50(12-8-9-20-82-76(79)80)87-69(108)54(26-44-13-15-49(99)16-14-44)91-74(113)61-19-21-96(61)75(114)56(27-43-10-6-5-7-11-43)92-71(110)57(32-97)93-73(112)59(37-116-34-46)86-42(4)98/h5-7,10-11,13-16,23-25,31,39-41,50-61,83,97,99H,8-9,12,17-22,26-30,32-38H2,1-4H3,(H2,77,100)(H2,78,103)(H,81,84)(H,85,111)(H,86,98)(H,87,108)(H,88,106)(H,89,109)(H,90,105)(H,91,113)(H,92,110)(H,93,112)(H,94,107)(H,95,104)(H,101,102)(H4,79,80,82)/t41-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60+,61+/m0/s1 | ||||||||
| InChI Key | LTTOZAFALSJSEY-MFCUTUECSA-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 | ||||||||
