Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:20:00 UTC |
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Updated at | 2022-09-12 16:20:00 UTC |
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NP-MRD ID | NP0330715 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 9-ethyl-4,25-dihydroxy-12-(1-hydroxyethyl)-3,16-dimethyl-13-oxa-20-azatetracyclo[16.6.1.0⁵,²⁴.0²¹,²⁵]pentacosa-1(24),2,4,10,16,21-hexaene-6,14,15,19,23-pentone |
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Description | 9-Ethyl-4,25-dihydroxy-12-(1-hydroxyethyl)-3,16-dimethyl-13-oxa-20-azatetracyclo[16.6.1.0⁵,²⁴.0²¹,²⁵]Pentacosa-1(24),2,4,10,16,21-hexaene-6,14,15,19,23-pentone belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review very few articles have been published on 9-ethyl-4,25-dihydroxy-12-(1-hydroxyethyl)-3,16-dimethyl-13-oxa-20-azatetracyclo[16.6.1.0⁵,²⁴.0²¹,²⁵]Pentacosa-1(24),2,4,10,16,21-hexaene-6,14,15,19,23-pentone. |
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Structure | CCC1CCC(=O)C2=C(O)C(C)=CC3=C2C(=O)C=C2NC(=O)C(C=C(C)C(=O)C(=O)OC(C=C1)C(C)O)C32O InChI=1S/C29H31NO9/c1-5-16-6-8-19(32)24-23-17(10-13(2)25(24)34)29(38)18(27(36)30-22(29)12-20(23)33)11-14(3)26(35)28(37)39-21(9-7-16)15(4)31/h7,9-12,15-16,18,21,31,34,38H,5-6,8H2,1-4H3,(H,30,36) |
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Synonyms | Not Available |
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Chemical Formula | C29H31NO9 |
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Average Mass | 537.5650 Da |
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Monoisotopic Mass | 537.19988 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CCC1CCC(=O)C2=C(O)C(C)=CC3=C2C(=O)C=C2NC(=O)C(C=C(C)C(=O)C(=O)OC(C=C1)C(C)O)C32O |
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InChI Identifier | InChI=1S/C29H31NO9/c1-5-16-6-8-19(32)24-23-17(10-13(2)25(24)34)29(38)18(27(36)30-22(29)12-20(23)33)11-14(3)26(35)28(37)39-21(9-7-16)15(4)31/h7,9-12,15-16,18,21,31,34,38H,5-6,8H2,1-4H3,(H,30,36) |
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InChI Key | WXYOJFGZCRSXDT-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolactams |
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Sub Class | Not Available |
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Direct Parent | Macrolactams |
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Alternative Parents | |
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Substituents | - Macrolide
- Macrolactam
- Naphthalene
- Indole or derivatives
- Aryl alkyl ketone
- Aryl ketone
- Benzenoid
- 2-pyrrolidone
- Pyrrolidone
- Vinylogous amide
- Vinylogous acid
- Tertiary alcohol
- Pyrrolidine
- Cyclic ketone
- Secondary carboxylic acid amide
- Secondary alcohol
- Lactone
- Lactam
- Ketone
- Carboxylic acid ester
- Carboxamide group
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- 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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