Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-08 09:49:17 UTC |
---|
Updated at | 2022-09-08 09:49:18 UTC |
---|
NP-MRD ID | NP0265732 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (5s)-4-methoxy-5-methyl-1-[(2r,3r)-8,8,9,9-tetrachloro-3-(c-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-5h-pyrrol-2-one |
---|
Description | Mirabimide E belongs to the class of organic compounds known as n-substituted carboxylic acid imides. N-substituted carboxylic acid imides are compounds comprising an N-substituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R2,R3=H, alkyl, aryl; R1=Anything but H). It was first documented in 2011 (PMID: 21226113). Based on a literature review very few articles have been published on Mirabimide E. |
---|
Structure | COC1=CC(=O)N([C@H]1C)C(=O)[C@H](C)[C@@H](CCCCC(Cl)(Cl)C(C)(Cl)Cl)OC(O)=N InChI=1S/C18H26Cl4N2O5/c1-10(15(26)24-11(2)13(28-4)9-14(24)25)12(29-16(23)27)7-5-6-8-18(21,22)17(3,19)20/h9-12H,5-8H2,1-4H3,(H2,23,27)/t10-,11+,12-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C18H26Cl4N2O5 |
---|
Average Mass | 492.2200 Da |
---|
Monoisotopic Mass | 490.05958 Da |
---|
IUPAC Name | (5S)-4-methoxy-5-methyl-1-[(2R,3R)-8,8,9,9-tetrachloro-3-(C-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-2,5-dihydro-1H-pyrrol-2-one |
---|
Traditional Name | (5S)-4-methoxy-5-methyl-1-[(2R,3R)-8,8,9,9-tetrachloro-3-(C-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-5H-pyrrol-2-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC(=O)N([C@H]1C)C(=O)[C@H](C)[C@@H](CCCCC(Cl)(Cl)C(C)(Cl)Cl)OC(O)=N |
---|
InChI Identifier | InChI=1S/C18H26Cl4N2O5/c1-10(15(26)24-11(2)13(28-4)9-14(24)25)12(29-16(23)27)7-5-6-8-18(21,22)17(3,19)20/h9-12H,5-8H2,1-4H3,(H2,23,27)/t10-,11+,12-/m1/s1 |
---|
InChI Key | RYDJXLMYSWZJPD-GRYCIOLGSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as n-substituted carboxylic acid imides. N-substituted carboxylic acid imides are compounds comprising an N-substituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R2,R3=H, alkyl, aryl; R1=Anything but H). |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Carboxylic acid derivatives |
---|
Direct Parent | N-substituted carboxylic acid imides |
---|
Alternative Parents | |
---|
Substituents | - Carboxylic acid imide, n-substituted
- Dicarboximide
- Pyrroline
- Carbamic acid ester
- Vinylogous ester
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Alkyl halide
- Alkyl chloride
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|