Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-08 08:42:55 UTC |
---|
Updated at | 2022-09-08 08:42:55 UTC |
---|
NP-MRD ID | NP0264919 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3-(acetyloxy)-5-{[2,4,7,9-tetrakis(acetyloxy)oxanthren-1-yl]oxy}phenyl acetate |
---|
Description | 3-(Acetyloxy)-5-{[2,4,7,9-tetrakis(acetyloxy)oxanthren-1-yl]oxy}phenyl acetate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 3-(Acetyloxy)-5-{[2,4,7,9-tetrakis(acetyloxy)oxanthren-1-yl]oxy}phenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(=O)OC1=CC(OC2=C(OC(C)=O)C=C(OC(C)=O)C3=C2OC2=C(OC(C)=O)C=C(OC(C)=O)C=C2O3)=CC(OC(C)=O)=C1 InChI=1S/C30H24O15/c1-13(31)37-19-7-20(38-14(2)32)9-21(8-19)43-28-25(41-17(5)35)12-26(42-18(6)36)29-30(28)45-27-23(40-16(4)34)10-22(39-15(3)33)11-24(27)44-29/h7-12H,1-6H3 |
---|
Synonyms | Value | Source |
---|
3-(Acetyloxy)-5-{[2,4,7,9-tetrakis(acetyloxy)oxanthren-1-yl]oxy}phenyl acetic acid | Generator |
|
---|
Chemical Formula | C30H24O15 |
---|
Average Mass | 624.5070 Da |
---|
Monoisotopic Mass | 624.11152 Da |
---|
IUPAC Name | 3-(acetyloxy)-5-{[2,4,7,9-tetrakis(acetyloxy)oxanthren-1-yl]oxy}phenyl acetate |
---|
Traditional Name | 3-(acetyloxy)-5-{[2,4,7,9-tetrakis(acetyloxy)oxanthren-1-yl]oxy}phenyl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)OC1=CC(OC2=C(OC(C)=O)C=C(OC(C)=O)C3=C2OC2=C(OC(C)=O)C=C(OC(C)=O)C=C2O3)=CC(OC(C)=O)=C1 |
---|
InChI Identifier | InChI=1S/C30H24O15/c1-13(31)37-19-7-20(38-14(2)32)9-21(8-19)43-28-25(41-17(5)35)12-26(42-18(6)36)29-30(28)45-27-23(40-16(4)34)10-22(39-15(3)33)11-24(27)44-29/h7-12H,1-6H3 |
---|
InChI Key | AADZLWJXMBAKKE-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 hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Hexacarboxylic acids and derivatives |
---|
Direct Parent | Hexacarboxylic acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Hexacarboxylic acid or derivatives
- Tannin
- Dibenzo-p-dioxin
- Diaryl ether
- Phenol ester
- Phenol ether
- Phenoxy compound
- Benzenoid
- Monocyclic benzene moiety
- Carboxylic acid ester
- Organoheterocyclic compound
- Ether
- Oxacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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 | |
---|