Record Information |
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Version | 1.0 |
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Created at | 2022-06-29 19:36:02 UTC |
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Updated at | 2022-06-29 19:36:02 UTC |
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NP-MRD ID | NP0139020 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 17-Methylparsonsianidine |
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Description | 17-Methylparsonsianidine belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 17-Methylparsonsianidine is found in Parsonsia alboflavescens. 17-Methylparsonsianidine is a very strong basic compound (based on its pKa). |
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Structure | CCC(C)C1(O)C(O)C(=O)OC(C)C(O)(C(C)C)C(=O)OCC2=CCN3CCC(OC1=O)C23 InChI=1S/C23H35NO9/c1-6-13(4)23(30)18(25)19(26)32-14(5)22(29,12(2)3)20(27)31-11-15-7-9-24-10-8-16(17(15)24)33-21(23)28/h7,12-14,16-18,25,29-30H,6,8-11H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C23H35NO9 |
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Average Mass | 469.5310 Da |
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Monoisotopic Mass | 469.23118 Da |
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IUPAC Name | 4-(butan-2-yl)-4,5,9-trihydroxy-8-methyl-9-(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.0¹⁶,¹⁹]nonadec-13-ene-3,6,10-trione |
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Traditional Name | 4,5,9-trihydroxy-9-isopropyl-8-methyl-4-(sec-butyl)-2,7,11-trioxa-16-azatricyclo[11.5.1.0¹⁶,¹⁹]nonadec-13-ene-3,6,10-trione |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C1(O)C(O)C(=O)OC(C)C(O)(C(C)C)C(=O)OCC2=CCN3CCC(OC1=O)C23 |
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InChI Identifier | InChI=1S/C23H35NO9/c1-6-13(4)23(30)18(25)19(26)32-14(5)22(29,12(2)3)20(27)31-11-15-7-9-24-10-8-16(17(15)24)33-21(23)28/h7,12-14,16-18,25,29-30H,6,8-11H2,1-5H3 |
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InChI Key | LYCHAEUHBIADIF-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolides and analogues |
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Sub Class | Not Available |
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Direct Parent | Macrolides and analogues |
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Alternative Parents | |
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Substituents | - Macrolide
- Tricarboxylic acid or derivatives
- Pyrrolizine
- N-alkylpyrrolidine
- Pyrrolidine
- Pyrroline
- Tertiary alcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Polyol
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Alcohol
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- Carbonyl group
- 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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