Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 06:54:47 UTC |
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Updated at | 2022-09-06 06:54:47 UTC |
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NP-MRD ID | NP0227559 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 14-hydroxy-6,11,11,18,19-pentamethyl-25-methylidene-3,10,12,28-tetraoxaoctacyclo[20.5.2.0¹,¹⁹.0²,⁴.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴.0²²,²⁷]nonacosan-29-one |
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Description | 14-Hydroxy-6,11,11,18,19-pentamethyl-25-methylidene-3,10,12,28-tetraoxaoctacyclo[20.5.2.0¹,¹⁹.0²,⁴.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴.0²²,²⁷]Nonacosan-29-one belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 14-hydroxy-6,11,11,18,19-pentamethyl-25-methylidene-3,10,12,28-tetraoxaoctacyclo[20.5.2.0¹,¹⁹.0²,⁴.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴.0²²,²⁷]nonacosan-29-one is found in Paeonia veitchii. 14-Hydroxy-6,11,11,18,19-pentamethyl-25-methylidene-3,10,12,28-tetraoxaoctacyclo[20.5.2.0¹,¹⁹.0²,⁴.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴.0²²,²⁷]Nonacosan-29-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1(C)OCC2(O)C(CCC3(C)C2CCC2(C)C3C3OC3C34OC(=O)C5(CCC(=C)CC35)CCC24C)O1 InChI=1S/C31H44O6/c1-17-7-12-29-14-13-28(6)27(5)11-8-18-26(4,10-9-20-30(18,33)16-34-25(2,3)36-20)22(27)21-23(35-21)31(28,19(29)15-17)37-24(29)32/h18-23,33H,1,7-16H2,2-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C31H44O6 |
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Average Mass | 512.6870 Da |
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Monoisotopic Mass | 512.31379 Da |
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IUPAC Name | 14-hydroxy-6,11,11,18,19-pentamethyl-25-methylidene-3,10,12,28-tetraoxaoctacyclo[20.5.2.0¹,¹⁹.0²,⁴.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴.0²²,²⁷]nonacosan-29-one |
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Traditional Name | 14-hydroxy-6,11,11,18,19-pentamethyl-25-methylidene-3,10,12,28-tetraoxaoctacyclo[20.5.2.0¹,¹⁹.0²,⁴.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴.0²²,²⁷]nonacosan-29-one |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)OCC2(O)C(CCC3(C)C2CCC2(C)C3C3OC3C34OC(=O)C5(CCC(=C)CC35)CCC24C)O1 |
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InChI Identifier | InChI=1S/C31H44O6/c1-17-7-12-29-14-13-28(6)27(5)11-8-18-26(4,10-9-20-30(18,33)16-34-25(2,3)36-20)22(27)21-23(35-21)31(28,19(29)15-17)37-24(29)32/h18-23,33H,1,7-16H2,2-6H3 |
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InChI Key | MUKGMGIRLLFCSI-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 gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Gamma butyrolactones |
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Direct Parent | Gamma butyrolactones |
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Alternative Parents | |
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Substituents | - Ketal
- Oxepane
- Meta-dioxane
- Gamma butyrolactone
- Cyclic alcohol
- Tertiary alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Acetal
- Oxacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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