Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 04:02:52 UTC |
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Updated at | 2022-09-10 04:02:52 UTC |
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NP-MRD ID | NP0295183 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,4's,5s,6r,8'r,10'e,13'r,14'e,16'z)-6-ethyl-21'-hydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-1'(24'),10',14',16',20',22'-hexaene-2',18'-dione |
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Description | (2R,4'S,5S,6R,8'R,10'E,13'R,14'E)-6-ethyl-21'-hydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]Pentacosane]-1'(24'),10',14',16',20',22'-hexaene-2',18'-dione 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. (2r,4's,5s,6r,8'r,10'e,13'r,14'e,16'z)-6-ethyl-21'-hydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-1'(24'),10',14',16',20',22'-hexaene-2',18'-dione is found in Streptomyces bingchenggensis. Based on a literature review very few articles have been published on (2R,4'S,5S,6R,8'R,10'E,13'R,14'E)-6-ethyl-21'-hydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]Pentacosane]-1'(24'),10',14',16',20',22'-hexaene-2',18'-dione. |
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Structure | CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C3/C(=O)OC4=C(O)C(C)=CC(=C34)C(=O)O1)O2 InChI=1S/C32H40O7/c1-6-26-20(4)12-13-32(39-26)17-23-16-22(38-32)11-10-19(3)14-18(2)8-7-9-24-27-25(31(35)36-23)15-21(5)28(33)29(27)37-30(24)34/h7-10,15,18,20,22-23,26,33H,6,11-14,16-17H2,1-5H3/b8-7+,19-10+,24-9-/t18-,20-,22+,23-,26+,32+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H40O7 |
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Average Mass | 536.6650 Da |
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Monoisotopic Mass | 536.27740 Da |
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IUPAC Name | (2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'Z)-6-ethyl-21'-hydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-1'(24'),10',14',16',20',22'-hexaene-2',18'-dione |
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Traditional Name | (2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'Z)-6-ethyl-21'-hydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-1'(24'),10',14',16',20',22'-hexaene-2',18'-dione |
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CAS Registry Number | Not Available |
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SMILES | CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C3/C(=O)OC4=C(O)C(C)=CC(=C34)C(=O)O1)O2 |
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InChI Identifier | InChI=1S/C32H40O7/c1-6-26-20(4)12-13-32(39-26)17-23-16-22(38-32)11-10-19(3)14-18(2)8-7-9-24-27-25(31(35)36-23)15-21(5)28(33)29(27)37-30(24)34/h7-10,15,18,20,22-23,26,33H,6,11-14,16-17H2,1-5H3/b8-7+,19-10+,24-9-/t18-,20-,22+,23-,26+,32+/m0/s1 |
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InChI Key | GJGIJDGGPGXLMB-ALDZJQCRSA-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
- Coumaran
- Benzofuran
- Ketal
- Benzenoid
- Oxane
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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