Record Information |
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Version | 2.0 |
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Created at | 2022-09-08 23:32:56 UTC |
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Updated at | 2022-09-08 23:32:56 UTC |
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NP-MRD ID | NP0275717 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,4r,5r,6s,7s,9r,10r,11s,14r,15r,16s,24s,26s)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1⁴,²⁴.1⁵,²⁴.1¹¹,¹⁴.0¹,⁶.0⁷,⁹.0¹¹,²⁶]nonacosan-12-one |
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Description | CHEBI:70545 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. Based on a literature review very few articles have been published on CHEBI:70545. |
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Structure | C[C@@H]1C[C@@]2(O[C@@]34CCCCCCC[C@H](C)[C@@H]5[C@@H]6[C@]7(O[C@]5(C)OC7=O)[C@H](O)[C@@]5(CO)O[C@H]5[C@@H]([C@H]2O3)[C@]16O4)C(C)=C InChI=1S/C30H42O9/c1-15(2)26-13-17(4)29-19-21(26)35-28(38-26,39-29)12-10-8-6-7-9-11-16(3)18-20(29)30(24(33)36-25(18,5)37-30)23(32)27(14-31)22(19)34-27/h16-23,31-32H,1,6-14H2,2-5H3/t16-,17+,18+,19+,20-,21+,22-,23+,25-,26+,27-,28+,29+,30-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H42O9 |
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Average Mass | 546.6570 Da |
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Monoisotopic Mass | 546.28288 Da |
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IUPAC Name | (1R,2R,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,24S,26S)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1^{4,24}.1^{5,24}.1^{11,14}.0^{1,6}.0^{7,9}.0^{11,26}]nonacosan-12-one |
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Traditional Name | (1R,2R,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,24S,26S)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1^{4,24}.1^{5,24}.1^{11,14}.0^{1,6}.0^{7,9}.0^{11,26}]nonacosan-12-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C[C@@]2(O[C@@]34CCCCCCC[C@H](C)[C@@H]5[C@@H]6[C@]7(O[C@]5(C)OC7=O)[C@H](O)[C@@]5(CO)O[C@H]5[C@@H]([C@H]2O3)[C@]16O4)C(C)=C |
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InChI Identifier | InChI=1S/C30H42O9/c1-15(2)26-13-17(4)29-19-21(26)35-28(38-26,39-29)12-10-8-6-7-9-11-16(3)18-20(29)30(24(33)36-25(18,5)37-30)23(32)27(14-31)22(19)34-27/h16-23,31-32H,1,6-14H2,2-5H3/t16-,17+,18+,19+,20-,21+,22-,23+,25-,26+,27-,28+,29+,30-/m0/s1 |
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InChI Key | XRYQMTUHMOLDGS-RCWUUIKUSA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 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
- Ketal
- 1,3-dioxepane
- Carboxylic acid orthoester
- Delta valerolactone
- Dioxepane
- Delta_valerolactone
- Ortho ester
- Meta-dioxane
- Oxane
- Meta-dioxolane
- Cyclic alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Orthocarboxylic acid derivative
- Lactone
- Ether
- Oxirane
- Dialkyl ether
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Monocarboxylic acid or derivatives
- Primary alcohol
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- 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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