| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 10:07:29 UTC |
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| Updated at | 2022-09-09 10:07:29 UTC |
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| NP-MRD ID | NP0283036 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 8-(2-{14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁷.0⁷,¹¹]hexadecan-2-yl}ethyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-diol |
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| Description | 1,5-Dimethyl-8-{2-[1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0²,¹³.0³,⁷.0⁷,¹¹]Hexadecan-2-yl]ethyl}-6-oxabicyclo[3.2.1]Octane-2,7-diol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 8-(2-{14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁷.0⁷,¹¹]hexadecan-2-yl}ethyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-diol is found in Daphniphyllum oldhamii. Based on a literature review very few articles have been published on 1,5-dimethyl-8-{2-[1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0²,¹³.0³,⁷.0⁷,¹¹]Hexadecan-2-yl]ethyl}-6-oxabicyclo[3.2.1]Octane-2,7-diol. |
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| Structure | CC(C)C1CCC2(C)C3CCC45CCCC4C2(CCC2C4(C)CCC(O)C2(C)C(O)O4)C1NC35 InChI=1S/C30H49NO3/c1-17(2)18-8-13-26(3)19-9-15-29-12-6-7-21(29)30(26,23(18)31-24(19)29)16-10-20-27(4)14-11-22(32)28(20,5)25(33)34-27/h17-25,31-33H,6-16H2,1-5H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H49NO3 |
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| Average Mass | 471.7260 Da |
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| Monoisotopic Mass | 471.37124 Da |
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| IUPAC Name | 1,5-dimethyl-8-{2-[1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0^{2,13}.0^{3,7}.0^{7,11}]hexadecan-2-yl]ethyl}-6-oxabicyclo[3.2.1]octane-2,7-diol |
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| Traditional Name | 8-(2-{14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0^{2,13}.0^{3,7}.0^{7,11}]hexadecan-2-yl}ethyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-diol |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)C1CCC2(C)C3CCC45CCCC4C2(CCC2C4(C)CCC(O)C2(C)C(O)O4)C1NC35 |
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| InChI Identifier | InChI=1S/C30H49NO3/c1-17(2)18-8-13-26(3)19-9-15-29-12-6-7-21(29)30(26,23(18)31-24(19)29)16-10-20-27(4)14-11-22(32)28(20,5)25(33)34-27/h17-25,31-33H,6-16H2,1-5H3 |
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| InChI Key | NGQBCWWMQTVHRV-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 | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Triterpenoids |
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| Direct Parent | Triterpenoids |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- Daphniphylline-type alkaloid
- Steroid
- Quinolidine
- Alkaloid or derivatives
- Oxepane
- Piperidine
- Cyclic alcohol
- Tetrahydrofuran
- Hemiacetal
- Secondary alcohol
- Secondary aliphatic amine
- Oxacycle
- Secondary amine
- Azacycle
- Organoheterocyclic compound
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Amine
- Organic nitrogen compound
- Alcohol
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic 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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