Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 07:14:11 UTC |
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Updated at | 2022-09-03 07:14:11 UTC |
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NP-MRD ID | NP0170928 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1,13-dihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,4h,6ah,9h,10h,13h-cyclotrideca[d]isoindole-14,17-dione |
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Description | 1,13-Dihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-3H,4H,6aH,9H,10H,13H,14H,17H,17bH-cyclotrideca[e]isoindole-14,17-dione belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. 1,13-Dihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-3H,4H,6aH,9H,10H,13H,14H,17H,17bH-cyclotrideca[e]isoindole-14,17-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C2C(CC3=CNC4=CC=CC=C34)NC(=O)C22C(C=C1C)C=CCC(C)C=C(C)C(O)C(=O)C=CC2=O InChI=1S/C32H36N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26,29-30,33,37H,8,16H2,1-4H3,(H,34,38) |
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Synonyms | Not Available |
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Chemical Formula | C32H36N2O4 |
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Average Mass | 512.6500 Da |
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Monoisotopic Mass | 512.26751 Da |
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IUPAC Name | 13-hydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-1H,2H,3H,4H,6aH,9H,10H,13H,14H,17H,17bH-cyclotrideca[e]isoindole-1,14,17-trione |
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Traditional Name | 13-hydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-2H,3H,4H,6aH,9H,10H,13H,17bH-cyclotrideca[e]isoindole-1,14,17-trione |
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CAS Registry Number | Not Available |
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SMILES | CC1C2C(CC3=CNC4=CC=CC=C34)NC(=O)C22C(C=C1C)C=CCC(C)C=C(C)C(O)C(=O)C=CC2=O |
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InChI Identifier | InChI=1S/C32H36N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26,29-30,33,37H,8,16H2,1-4H3,(H,34,38) |
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InChI Key | XSYISNGSIFFBMR-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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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 |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Indoles |
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Direct Parent | 3-alkylindoles |
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Alternative Parents | |
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Substituents | - 3-alkylindole
- Isoindole
- Isoindole or derivatives
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Pyrroline
- Heteroaromatic compound
- Cyclic carboximidic acid
- Ketone
- Secondary alcohol
- Cyclic ketone
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Alcohol
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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