Dopastatin (CHEM133605)
| Record Information | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | ||||||||
| Creation Date | 2026-04-14 20:37:43 UTC | ||||||||
| Update Date | 2026-05-14 19:56:03 UTC | ||||||||
| Accession Number | CHEM133605 | ||||||||
| Identification | |||||||||
| Common Name | Dopastatin | ||||||||
| Class | Small Molecule | ||||||||
| Description | Not Available | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C86H116N16O12S4 | ||||||||
| Average Molecular Mass | 1694.210 g/mol | ||||||||
| Monoisotopic Mass | 1692.784 g/mol | ||||||||
| CAS Registry Number | 868562-36-1 | ||||||||
| IUPAC Name | (2R)-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-2,6-bis[2-({[(2R,4R,7R)-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraen-4-yl]methyl}sulfanyl)acetamido]hexanamide | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | [H][C@@]12CC3=CNC4=C3C(=CC=C4)[C@@]1([H])C[C@@H](CSCC(=O)NCCCC[C@@H](NC(=O)CSC[C@H]1CN(CCC)[C@]3([H])CC4=CNC5=C4C(=CC=C5)[C@@]3([H])C1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)CN2CCC | ||||||||
| InChI Identifier | InChI=1S/C86H116N16O12S4/c1-5-30-101-41-51(32-60-58-17-14-22-64-76(58)54(39-91-64)36-72(60)101)43-115-47-74(105)89-29-13-11-21-66(93-75(106)48-116-44-52-33-61-59-18-15-23-65-77(59)55(40-92-65)37-73(61)102(42-52)31-6-2)81(109)99-70-45-117-118-46-71(86(114)100-78(49(4)103)79(88)107)98-80(108)62(7-3)94-82(110)67(20-10-12-28-87)95-84(112)69(35-53-38-90-63-19-9-8-16-57(53)63)97-83(111)68(96-85(70)113)34-50-24-26-56(104)27-25-50/h8-9,14-19,22-27,38-40,49,51-52,60-62,66-73,78,90-92,103-104H,5-7,10-13,20-21,28-37,41-48,87H2,1-4H3,(H2,88,107)(H,89,105)(H,93,106)(H,94,110)(H,95,112)(H,96,113)(H,97,111)(H,98,108)(H,99,109)(H,100,114)/t49-,51-,52-,60-,61-,62?,66-,67+,68?,69-,70?,71+,72-,73-,78+/m1/s1 | ||||||||
| InChI Key | WLBJBODHTIKYSL-RXHQQAJBSA-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 | ||||||||
