Aminocandin (CHEM129166)
| Record Information | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | ||||||||
| Creation Date | 2026-04-14 15:34:14 UTC | ||||||||
| Update Date | 2026-05-14 18:12:51 UTC | ||||||||
| Accession Number | CHEM129166 | ||||||||
| Identification | |||||||||
| Common Name | Aminocandin | ||||||||
| Class | Small Molecule | ||||||||
| Description | Not Available | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C56H79N9O14 | ||||||||
| Average Molecular Mass | 1102.297 g/mol | ||||||||
| Monoisotopic Mass | 1101.575 g/mol | ||||||||
| CAS Registry Number | 227472-48-2 | ||||||||
| IUPAC Name | N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-[(2-aminoethyl)amino]-11,25-dihydroxy-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-4'-(octyloxy)-[1,1'-biphenyl]-4-carboxamide | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CCCCCCCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)N[C@H]1CC(CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)CC1=CC=C(O)C=C1)NCCN | ||||||||
| InChI Identifier | InChI=1S/C56H79N9O14/c1-4-5-6-7-8-9-24-79-41-20-16-36(17-21-41)35-12-14-37(15-13-35)50(72)60-42-26-38(58-23-22-57)28-59-54(76)48-49(71)32(2)29-65(48)55(77)43(31-66)61-53(75)47(45(70)25-34-10-18-39(68)19-11-34)63-52(74)44-27-40(69)30-64(44)56(78)46(33(3)67)62-51(42)73/h10-21,32-33,38,40,42-49,58,66-71H,4-9,22-31,57H2,1-3H3,(H,59,76)(H,60,72)(H,61,75)(H,62,73)(H,63,74)/t32-,33+,38?,40+,42-,43-,44-,45+,46-,47-,48-,49-/m0/s1 | ||||||||
| InChI Key | UMNFJRNUJIBDSK-NMVZEWDOSA-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 | ||||||||
