Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 04:24:14 UTC |
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Updated at | 2022-09-05 04:24:14 UTC |
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NP-MRD ID | NP0207690 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3z,5e,9s,11e,13e,15s)-16-{4-[(5r)-6-ethyl-2-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one |
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Description | (3Z,5E,9S,11E,13E,15S)-16-{4-[(5R)-6-ethyl-2-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-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 (3Z,5E,9S,11E,13E,15S)-16-{4-[(5R)-6-ethyl-2-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one. |
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Structure | CCC1OC(O)(CC(OC)[C@H]1C)C(C)C(O)C(C)C1OC(=O)\C(OC)=C\C(\C)=C\C(C)C(O)[C@@H](C)C\C(C)=C\C=C\[C@@H]1OC InChI=1S/C35H58O9/c1-12-27-24(6)30(42-11)19-35(39,44-27)26(8)32(37)25(7)33-28(40-9)15-13-14-20(2)16-22(4)31(36)23(5)17-21(3)18-29(41-10)34(38)43-33/h13-15,17-18,22-28,30-33,36-37,39H,12,16,19H2,1-11H3/b15-13+,20-14+,21-17+,29-18-/t22-,23?,24-,25?,26?,27?,28-,30?,31?,32?,33?,35?/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C35H58O9 |
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Average Mass | 622.8400 Da |
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Monoisotopic Mass | 622.40808 Da |
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IUPAC Name | (3Z,5E,9S,11E,13E,15S)-16-{4-[(5R)-6-ethyl-2-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one |
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Traditional Name | (3Z,5E,9S,11E,13E,15S)-16-{4-[(5R)-6-ethyl-2-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one |
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CAS Registry Number | Not Available |
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SMILES | CCC1OC(O)(CC(OC)[C@H]1C)C(C)C(O)C(C)C1OC(=O)\C(OC)=C\C(\C)=C\C(C)C(O)[C@@H](C)C\C(C)=C\C=C\[C@@H]1OC |
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InChI Identifier | InChI=1S/C35H58O9/c1-12-27-24(6)30(42-11)19-35(39,44-27)26(8)32(37)25(7)33-28(40-9)15-13-14-20(2)16-22(4)31(36)23(5)17-21(3)18-29(41-10)34(38)43-33/h13-15,17-18,22-28,30-33,36-37,39H,12,16,19H2,1-11H3/b15-13+,20-14+,21-17+,29-18-/t22-,23?,24-,25?,26?,27?,28-,30?,31?,32?,33?,35?/m0/s1 |
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InChI Key | PHJNIIJIPBWHQB-HPPZBRQKSA-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
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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