Determine the necessary mass, volume, or concentration for preparing a solution.
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≥90% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C,Desiccated Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 504750550 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504750550 |
| Sonrisas canónicas | CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O |
| IUPAC Name | 2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid |
| InChIKey | IEQCUEXVAPAFMQ-UHFFFAOYSA-N |
| INCHI | 1S/C39H53N9O15S/c1-4-16(2)31-36(60)41-11-28(53)42-25-15-64(63)38-21(20-6-5-18(50)7-22(20)45-38)9-23(33(57)40-12-29(54)46-31)43-37(61)32(17(3)27(52)14-49)47-35(59)26-8-19(51)13-48(26)39(62)24(10-30(55)56)44-34(25)58/h5-7,16-17,19,23-27,31-32,45,49-52H,4,8-15H2,1-3H3,(H,40,57)(H,41,60)(H,42,53)(H,43,61)(H,44,58)(H,46,54)(H,47,59)(H,55,56) |
| Isómeros SMILES | CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O |
| Peso molecular | 919.95 |
| Reaxy-Rn | 1071139 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1071139&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Clase | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Peptides - Cyclic peptides |
| Direct Parent | Amatoxins |
| Alternative Parents | Oligopeptides 3-alkylindoles Alpha amino acids and derivatives Hydroxyindoles 1-hydroxy-2-unsubstituted benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Pyrroles Pyrrolidines Secondary alcohols Lactams Secondary carboxylic acid amides Sulfoxides Monocarboxylic acids and derivatives Carboxylic acids Sulfinyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Primary alcohols |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Amatoxin skeleton - Alpha-oligopeptide - Alpha-amino acid or derivatives - Hydroxyindole - 3-alkylindole - Indole - Indole or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Pyrrole - Pyrrolidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Secondary alcohol - Secondary carboxylic acid amide - Sulfoxide - Monocarboxylic acid or derivatives - Carboxylic acid - Azacycle - Sulfinyl compound - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Alcohol - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as amatoxins. These are cyclic peptides containing eight amino acid residues arranged in a macrobicyclic motif. |
| External Descriptors | Not available |
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| Solubilidad | Soluble in water and in DMSO |
|---|---|
| Peso molecular | 920.000 g/mol |
| XLogP3 | -3.800 |
| Hydrogen Bond Donor Count | 13 |
| Hydrogen Bond Acceptor Count | 16 |
| Rotatable Bond Count | 7 |
| Exact Mass | 919.338 Da |
| Monoisotopic Mass | 919.338 Da |
| Topological Polar Surface Area | 394.000 Ų |
| Heavy Atom Count | 64 |
| Formal Charge | 0 |
| Complexity | 1840.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 11 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |