Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-03 07:15:45 UTC |
---|
Updated at | 2022-09-03 07:15:45 UTC |
---|
NP-MRD ID | NP0170948 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2,12-dioxo-15-[(2-phenylacetyl)oxy]-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosa-6,8,16,18-tetraen-5-yl 2-phenylacetate |
---|
Description | 2,12-Dioxo-15-[(2-phenylacetyl)oxy]-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]Docosa-6,8,16,18-tetraen-5-yl 2-phenylacetate belongs to the class of organic compounds known as epipolythiodioxopiperazines. Epipolythiodioxopiperazines are compounds containing an epipolythiodioxopiperazine moiety, which consists of a 2,3-dithia-5,7-diazabicyclo[2.2.2]Octane-6,8-dione ring system. One distinct characteristics of Epipolythiodioxopiperazines is the presence of unique di- or polysulfide bridges. 2,12-Dioxo-15-[(2-phenylacetyl)oxy]-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]Docosa-6,8,16,18-tetraen-5-yl 2-phenylacetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | O=C(CC1=CC=CC=C1)OC1C=CC=C2CC34SSC5(CC6=CC=CC(OC(=O)CC7=CC=CC=C7)C6N5C3=O)C(=O)N4C12 InChI=1S/C34H28N2O6S2/c37-27(17-21-9-3-1-4-10-21)41-25-15-7-13-23-19-33-32(40)36-30-24(20-34(36,44-43-33)31(39)35(33)29(23)25)14-8-16-26(30)42-28(38)18-22-11-5-2-6-12-22/h1-16,25-26,29-30H,17-20H2 |
---|
Synonyms | Value | Source |
---|
2,12-Dioxo-15-[(2-phenylacetyl)oxy]-21,22-dithia-3,13-diazahexacyclo[9.9.2.0,.0,.0,.0,]docosa-6,8,16,18-tetraen-5-yl 2-phenylacetic acid | Generator | 2,12-Dioxo-15-[(2-phenylacetyl)oxy]-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosa-6,8,16,18-tetraen-5-yl 2-phenylacetic acid | Generator |
|
---|
Chemical Formula | C34H28N2O6S2 |
---|
Average Mass | 624.7300 Da |
---|
Monoisotopic Mass | 624.13888 Da |
---|
IUPAC Name | 2,12-dioxo-15-[(2-phenylacetyl)oxy]-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosa-6,8,16,18-tetraen-5-yl 2-phenylacetate |
---|
Traditional Name | 2,12-dioxo-15-[(2-phenylacetyl)oxy]-21,22-dithia-3,13-diazahexacyclo[9.9.2.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosa-6,8,16,18-tetraen-5-yl 2-phenylacetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | O=C(CC1=CC=CC=C1)OC1C=CC=C2CC34SSC5(CC6=CC=CC(OC(=O)CC7=CC=CC=C7)C6N5C3=O)C(=O)N4C12 |
---|
InChI Identifier | InChI=1S/C34H28N2O6S2/c37-27(17-21-9-3-1-4-10-21)41-25-15-7-13-23-19-33-32(40)36-30-24(20-34(36,44-43-33)31(39)35(33)29(23)25)14-8-16-26(30)42-28(38)18-22-11-5-2-6-12-22/h1-16,25-26,29-30H,17-20H2 |
---|
InChI Key | QFNXGJMEFDFWRJ-UHFFFAOYSA-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 epipolythiodioxopiperazines. Epipolythiodioxopiperazines are compounds containing an epipolythiodioxopiperazine moiety, which consists of a 2,3-dithia-5,7-diazabicyclo[2.2.2]Octane-6,8-dione ring system. One distinct characteristics of Epipolythiodioxopiperazines is the presence of unique di- or polysulfide bridges. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Diazinanes |
---|
Sub Class | Piperazines |
---|
Direct Parent | Epipolythiodioxopiperazines |
---|
Alternative Parents | |
---|
Substituents | - Alpha-amino acid or derivatives
- Epipolythiodioxopiperazine
- Indole or derivatives
- N-alkylpiperazine
- Monocyclic benzene moiety
- Dithiazinane
- Dicarboxylic acid or derivatives
- Benzenoid
- Tertiary carboxylic acid amide
- Pyrrolidine
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Organic disulfide
- Carboxylic acid derivative
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic 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 | |
---|