| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 06:58:46 UTC |
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| Updated at | 2022-09-08 06:58:46 UTC |
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| NP-MRD ID | NP0263711 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 4,4,4',4',12'-pentamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-9,13'-diol |
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| Description | 4,4,4',4',12'-Pentamethyl-4H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]Tetradecan]-13'-ene-9,13'-diol 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. 4,4,4',4',12'-Pentamethyl-4H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]Tetradecan]-13'-ene-9,13'-diol is a very strong basic compound (based on its pKa). |
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| Structure | CC1CCN2CC34CC5(C(=O)NC6=C7OC=CC(C)(C)OC7=CC=C56)C(C)(C)C3CC12C(=O)N4 InChI=1S/C27H33N3O4/c1-15-8-10-30-14-25-13-26(24(4,5)18(25)12-27(15,30)22(32)29-25)16-6-7-17-20(19(16)28-21(26)31)33-11-9-23(2,3)34-17/h6-7,9,11,15,18H,8,10,12-14H2,1-5H3,(H,28,31)(H,29,32) |
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| Synonyms | Not Available |
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| Chemical Formula | C27H33N3O4 |
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| Average Mass | 463.5780 Da |
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| Monoisotopic Mass | 463.24711 Da |
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| IUPAC Name | 4,4,4',4',12'-pentamethyl-9,10-dihydro-4H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-9,13'-dione |
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| Traditional Name | 4,4,4',4',12'-pentamethyl-10H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-9,13'-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CC1CCN2CC34CC5(C(=O)NC6=C7OC=CC(C)(C)OC7=CC=C56)C(C)(C)C3CC12C(=O)N4 |
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| InChI Identifier | InChI=1S/C27H33N3O4/c1-15-8-10-30-14-25-13-26(24(4,5)18(25)12-27(15,30)22(32)29-25)16-6-7-17-20(19(16)28-21(26)31)33-11-9-23(2,3)34-17/h6-7,9,11,15,18H,8,10,12-14H2,1-5H3,(H,28,31)(H,29,32) |
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| InChI Key | BURSJVCDMSDLOC-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
- Indolizidine
- 1,4-dioxepine
- Alkyl aryl ether
- Dioxepine
- Aralkylamine
- Tetrahydropyridine
- Piperidine
- N-alkylpyrrolidine
- Benzenoid
- Pyrrolidine
- Cyclic carboximidic acid
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Oxacycle
- Ether
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Amine
- 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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