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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.
| Sorrisos canónicos | CCC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C.[Br-] |
|---|---|
| IUPAC Name | [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;bromide |
| InChIKey | LVQTUXZKLGXYIU-GWSNJHLMSA-M |
| INCHI | 1S/C37H61N2O4.BrH/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2;/h6,27-33,35H,1,7-25H2,2-5H3;1H/q+1;/p-1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-;/m0./s1 |
| SMILES isoméricas | CCC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C.[Br-] |
| PubChem CID | 5311398 |
| Peso molecular | 677.8 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Classe | Steroids and steroid derivatives |
| Subclass | Steroid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Steroid esters |
| Alternative Parents | Androstane steroids Piperidines Dicarboxylic acids and derivatives Tetraalkylammonium salts Trialkylamines Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Steroid ester - Androstane-skeleton - Dicarboxylic acid or derivatives - Piperidine - Quaternary ammonium salt - Tetraalkylammonium salt - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Carbonyl group - Organic salt - Organic bromide salt - Aliphatic heteropolycyclic compound |
| Descrição | This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group. |
| External Descriptors | Not available |
| Peso molecular | 677.800 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 9 |
| Exact Mass | 676.381 Da |
| Monoisotopic Mass | 676.381 Da |
| Topological Polar Surface Area | 55.800 Ų |
| Heavy Atom Count | 44 |
| Formal Charge | 0 |
| Complexity | 1030.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 10 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |