Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 10:14:11 UTC |
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Updated at | 2022-09-02 10:14:11 UTC |
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NP-MRD ID | NP0153555 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3r,9r,10r,13r,15r,21s,23r)-23-{[(2r,3r,4r,5r,6s)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.1⁹,¹²]hexacosa-4,6,18-trien-17-one |
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Description | (1R,3R,9R,10R,13R,15R,21S,23R)-23-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.1⁹,¹²]Hexacosa-4,6,18-trien-17-one 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 (1R,3R,9R,10R,13R,15R,21S,23R)-23-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.1⁹,¹²]Hexacosa-4,6,18-trien-17-one. |
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Structure | CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1O[C@@H]1C[C@@H]2CC=CC(=O)O[C@@H](CO)C[C@@H](O)C3C[C@@H](C)[C@@H](CC=CC=C[C@H](C)C[C@H](C1)O2)O3 InChI=1S/C33H52O11/c1-19-9-6-5-7-11-27-20(2)14-28(44-27)26(35)17-25(18-34)42-29(36)12-8-10-22-15-24(16-23(13-19)41-22)43-33-32(39-4)31(38)30(37)21(3)40-33/h5-9,12,19-28,30-35,37-38H,10-11,13-18H2,1-4H3/t19-,20+,21-,22-,23+,24+,25+,26+,27+,28?,30-,31+,32+,33-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H52O11 |
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Average Mass | 624.7680 Da |
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Monoisotopic Mass | 624.35096 Da |
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IUPAC Name | (1R,3R,9R,10R,13R,15R,21S,23R)-23-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.1^{9,12}]hexacosa-4,6,18-trien-17-one |
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Traditional Name | (1R,3R,9R,10R,13R,15R,21S,23R)-23-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.1^{9,12}]hexacosa-4,6,18-trien-17-one |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1O[C@@H]1C[C@@H]2CC=CC(=O)O[C@@H](CO)C[C@@H](O)C3C[C@@H](C)[C@@H](CC=CC=C[C@H](C)C[C@H](C1)O2)O3 |
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InChI Identifier | InChI=1S/C33H52O11/c1-19-9-6-5-7-11-27-20(2)14-28(44-27)26(35)17-25(18-34)42-29(36)12-8-10-22-15-24(16-23(13-19)41-22)43-33-32(39-4)31(38)30(37)21(3)40-33/h5-9,12,19-28,30-35,37-38H,10-11,13-18H2,1-4H3/t19-,20+,21-,22-,23+,24+,25+,26+,27+,28?,30-,31+,32+,33-/m0/s1 |
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InChI Key | BJSSJVCQCFTQDJ-MENVFPEASA-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 | 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
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Oxane
- Monosaccharide
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen 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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