for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| ALogP | 5 |
|---|
| Canonical Smiles | CC1=CC2=C(C3C4CC5=C(C(=C6C(=C5C(N4C(C(C2)N3C)O)CNC(=O)C=CC7=CC(=CC=C7)C(F)(F)F)OCO6)C)OC(=O)C)C(=C1OC)O |
|---|---|
| IUPAC Name | [(1R,2S,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate |
| InChIKey | VPAHZSUNBOYNQY-DLVGLDQCSA-N |
| INCHI | 1S/C37H38F3N3O8/c1-17-11-21-13-25-36(47)43-24(30(42(25)4)28(21)31(46)32(17)48-5)14-23-29(35-34(49-16-50-35)18(2)33(23)51-19(3)44)26(43)15-41-27(45)10-9-20-7-6-8-22(12-20)37(38,39)40/h6-12,24-26,30,36,46-47H,13-16H2,1-5H3,(H,41,45)/b10-9+/t24-,25-,26 |
| Isomeric SMILES | CC1=CC2=C([C@@H]3[C@@H]4CC5=C(C(=C6C(=C5[C@@H](N4[C@H]([C@H](C2)N3C)O)CNC(=O)/C=C/C7=CC(=CC=C7)C(F)(F)F)OCO6)C)OC(=O)C)C(=C1OC)O |
| PubChem CID | 16061448 |
| Molecular Weight | 709.7 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzazocines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzazocines |
| Alternative Parents | Cinnamic acid amides Trifluoromethylbenzenes Tetrahydroisoquinolines Benzodioxoles Styrenes Anisoles 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Aralkylamines N-methylpiperazines Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Carboxylic acid esters Hemiaminals Azacyclic compounds Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Carbonyl compounds Organofluorides Organopnictogen compounds Alkyl fluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Cinnamic acid amide - Cinnamic acid or derivatives - Benzazocine - Trifluoromethylbenzene - Tetrahydroisoquinoline - Benzodioxole - Anisole - Styrene - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Aralkylamine - N-alkylpiperazine - N-methylpiperazine - 1,4-diazinane - Piperazine - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Hemiaminal - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Acetal - Organoheterocyclic compound - Azacycle - Alkanolamine - Carboxylic acid derivative - Oxacycle - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Amine - Alkyl halide - Carbonyl group - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Alkyl fluoride - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring. |
| External Descriptors | Not available |
| Molecular Weight | 709.700 g/mol |
|---|---|
| XLogP3 | 5.000 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 7 |
| Exact Mass | 709.261 Da |
| Monoisotopic Mass | 709.261 Da |
| Topological Polar Surface Area | 130.000 Ų |
| Heavy Atom Count | 51 |
| Formal Charge | 0 |
| Complexity | 1320.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
