| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 10:06:24 UTC |
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| Updated at | 2022-09-09 10:06:24 UTC |
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| NP-MRD ID | NP0283025 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3,21,23-trihydroxy-6,8,10,12-tetramethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,16,18,22,28-pentaen-24-one |
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| Description | 3,21,23-Trihydroxy-6,8,10,12-tetramethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]Nonacosa-5,16,18,22,28-pentaen-24-one belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. 3,21,23-trihydroxy-6,8,10,12-tetramethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,16,18,22,28-pentaen-24-one is found in Neonectria candida. 3,21,23-Trihydroxy-6,8,10,12-tetramethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]Nonacosa-5,16,18,22,28-pentaen-24-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC1CC(C)C2C3OC4=CC=C(CC5(O)CC6(CC(O)C7C=C(C)C(C3C7C6=O)C2(C)C1)C(=O)N5)C=C4 InChI=1S/C31H39NO5/c1-15-9-16(2)25-26-23-22-20(10-17(3)24(23)29(25,4)11-15)21(33)13-30(27(22)34)14-31(36,32-28(30)35)12-18-5-7-19(37-26)8-6-18/h5-8,10,15-16,20-26,33,36H,9,11-14H2,1-4H3,(H,32,35) |
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| Synonyms | Not Available |
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| Chemical Formula | C31H39NO5 |
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| Average Mass | 505.6550 Da |
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| Monoisotopic Mass | 505.28282 Da |
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| IUPAC Name | 3,21-dihydroxy-6,8,10,12-tetramethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,16,18,28-tetraene-23,24-dione |
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| Traditional Name | 3,21-dihydroxy-6,8,10,12-tetramethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,16,18,28-tetraene-23,24-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CC1CC(C)C2C3OC4=CC=C(CC5(O)CC6(CC(O)C7C=C(C)C(C3C7C6=O)C2(C)C1)C(=O)N5)C=C4 |
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| InChI Identifier | InChI=1S/C31H39NO5/c1-15-9-16(2)25-26-23-22-20(10-17(3)24(23)29(25,4)11-15)21(33)13-30(27(22)34)14-31(36,32-28(30)35)12-18-5-7-19(37-26)8-6-18/h5-8,10,15-16,20-26,33,36H,9,11-14H2,1-4H3,(H,32,35) |
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| InChI Key | HECJLRHOFZNKOS-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 prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Eicosanoids |
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| Direct Parent | Prostaglandins and related compounds |
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| Alternative Parents | |
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| Substituents | - Prostaglandin skeleton
- Alkyl aryl ether
- Benzenoid
- Cyclic alcohol
- Pyrroline
- Cyclic carboximidic acid
- Ketone
- Secondary alcohol
- Alkanolamine
- Ether
- Polyol
- Oxacycle
- Azacycle
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Organopnictogen compound
- 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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