| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-12 11:47:05 UTC |
|---|
| Updated at | 2022-09-12 11:47:05 UTC |
|---|
| NP-MRD ID | NP0328371 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 2,8,35-trimethoxy-17,24,31-trimethyl-12,16,19,23,26,30-hexaoxaundecacyclo[20.17.0.0³,²⁰.0⁴,¹⁸.0⁵,¹⁷.0⁷,¹⁵.0⁹,¹³.0²⁴,³⁸.0²⁵,³⁷.0²⁷,³⁶.0²⁹,³⁴]nonatriaconta-1,3(20),7(15),8,10,13,21,27(36),28,31,34-undecaene-6,33,39-trione |
|---|
| Description | 2,8,35-Trimethoxy-17,24,31-trimethyl-12,16,19,23,26,30-hexaoxaundecacyclo[20.17.0.0³,²⁰.0⁴,¹⁸.0⁵,¹⁷.0⁷,¹⁵.0⁹,¹³.0²⁴,³⁸.0²⁵,³⁷.0²⁷,³⁶.0²⁹,³⁴]Nonatriaconta-1(22),2,7(15),8,10,13,20,27(36),28,31,34-undecaene-6,33,39-trione belongs to the class of organic compounds known as furanochromones. These are polycyclic aromatic compounds containing a furan ring fused to a 1-benzopyran-4-one ring system. 2,8,35-Trimethoxy-17,24,31-trimethyl-12,16,19,23,26,30-hexaoxaundecacyclo[20.17.0.0³,²⁰.0⁴,¹⁸.0⁵,¹⁷.0⁷,¹⁵.0⁹,¹³.0²⁴,³⁸.0²⁵,³⁷.0²⁷,³⁶.0²⁹,³⁴]Nonatriaconta-1(22),2,7(15),8,10,13,20,27(36),28,31,34-undecaene-6,33,39-trione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
|---|
| Structure | COC1=C2C=COC2=CC2=C1C(=O)C1C3C(OC4=C3C(OC)=C3C(=O)C5C6C(OC7=CC8=C(C(=O)C=C(C)O8)C(OC)=C67)C5(C)OC3=C4)C1(C)O2 InChI=1S/C39H30O12/c1-13-9-15(40)22-17(47-13)11-18-23(34(22)44-5)27-30-32(42)26-21(51-39(30,3)36(27)48-18)12-19-24(35(26)45-6)28-29-31(41)25-20(50-38(29,2)37(28)49-19)10-16-14(7-8-46-16)33(25)43-4/h7-12,27-30,36-37H,1-6H3 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C39H30O12 |
|---|
| Average Mass | 690.6570 Da |
|---|
| Monoisotopic Mass | 690.17373 Da |
|---|
| IUPAC Name | 2,8,35-trimethoxy-17,24,31-trimethyl-12,16,19,23,26,30-hexaoxaundecacyclo[20.17.0.0³,²⁰.0⁴,¹⁸.0⁵,¹⁷.0⁷,¹⁵.0⁹,¹³.0²⁴,³⁸.0²⁵,³⁷.0²⁷,³⁶.0²⁹,³⁴]nonatriaconta-1,3(20),7(15),8,10,13,21,27,29(34),31,35-undecaene-6,33,39-trione |
|---|
| Traditional Name | 2,8,35-trimethoxy-17,24,31-trimethyl-12,16,19,23,26,30-hexaoxaundecacyclo[20.17.0.0³,²⁰.0⁴,¹⁸.0⁵,¹⁷.0⁷,¹⁵.0⁹,¹³.0²⁴,³⁸.0²⁵,³⁷.0²⁷,³⁶.0²⁹,³⁴]nonatriaconta-1,3(20),7(15),8,10,13,21,27,29(34),31,35-undecaene-6,33,39-trione |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC1=C2C=COC2=CC2=C1C(=O)C1C3C(OC4=C3C(OC)=C3C(=O)C5C6C(OC7=CC8=C(C(=O)C=C(C)O8)C(OC)=C67)C5(C)OC3=C4)C1(C)O2 |
|---|
| InChI Identifier | InChI=1S/C39H30O12/c1-13-9-15(40)22-17(47-13)11-18-23(34(22)44-5)27-30-32(42)26-21(51-39(30,3)36(27)48-18)12-19-24(35(26)45-6)28-29-31(41)25-20(50-38(29,2)37(28)49-19)10-16-14(7-8-46-16)33(25)43-4/h7-12,27-30,36-37H,1-6H3 |
|---|
| InChI Key | BLZGPSBKECLGJY-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 furanochromones. These are polycyclic aromatic compounds containing a furan ring fused to a 1-benzopyran-4-one ring system. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Benzopyrans |
|---|
| Sub Class | 1-benzopyrans |
|---|
| Direct Parent | Furanochromones |
|---|
| Alternative Parents | |
|---|
| Substituents | - Furanochromone
- Coumaran
- Benzofuran
- Anisole
- Aryl ketone
- Aryl alkyl ketone
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Furan
- Heteroaromatic compound
- Vinylogous ester
- Ketone
- Oxacycle
- Ether
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | |
|---|