Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 01:31:22 UTC |
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Updated at | 2021-07-15 16:47:57 UTC |
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NP-MRD ID | NP0003996 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | CJ-17665 |
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Provided By | NPAtlas |
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Description | (17S)-26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14λ⁵,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]Hexacosa-2,4(13),5,7(12),10,14,25-heptaene-14,24-dione belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. CJ-17665 is found in Aspergillus and Aspergillus ochraceus. It was first documented in 2001 (PMID: 11827033). Based on a literature review very few articles have been published on (17S)-26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14λ⁵,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]Hexacosa-2,4(13),5,7(12),10,14,25-heptaene-14,24-dione. |
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Structure | [H]N1C(=O)[C@]23N(C(=O)[C@]11C([H])=C4C5=C(C6=C(OC(C([H])=C6[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C5[H])[N+]([O-])=C4C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C2([H])[H])C([H])([H])C([H])([H])C3([H])[H] InChI=1S/C26H27N3O4/c1-23(2)10-8-15-17(33-23)7-6-14-16-12-26-18(24(3,4)20(16)29(32)19(14)15)13-25(21(30)27-26)9-5-11-28(25)22(26)31/h6-8,10,12,18H,5,9,11,13H2,1-4H3,(H,27,30)/t18-,25+,26+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C26H27N3O4 |
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Average Mass | 445.5190 Da |
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Monoisotopic Mass | 445.20016 Da |
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IUPAC Name | (1R,17S,19R)-9,9,16,16-tetramethyl-24,26-dioxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-2,4(13),5,7(12),10,14-hexaen-14-ium-14-olate |
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Traditional Name | (1R,17S,19R)-9,9,16,16-tetramethyl-24,26-dioxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-2,4(13),5,7(12),10,14-hexaen-14-ium-14-olate |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)OC2=C(C=C1)C1=C(C=C2)C2=CC34NC(=O)C5(CCCN5C3=O)C[C@H]4C(C)(C)C2=[N+]1[O-] |
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InChI Identifier | InChI=1S/C26H27N3O4/c1-23(2)10-8-15-17(33-23)7-6-14-16-12-26-18(24(3,4)20(16)29(32)19(14)15)13-25(21(30)27-26)9-5-11-28(25)22(26)31/h6-8,10,12,18H,5,9,11,13H2,1-4H3,(H,27,30)/t18-,25?,26?/m0/s1 |
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InChI Key | ALXLLOQTGLPCFG-XFXRKFMASA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | 2,2-dimethyl-1-benzopyrans |
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Alternative Parents | |
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Substituents | - 2,2-dimethyl-1-benzopyran
- Isoquinolone
- Alpha-amino acid or derivatives
- Indolizidine
- Indole or derivatives
- Tetrahydropyridine
- Piperidinone
- Delta-lactam
- Alkyl aryl ether
- Benzenoid
- Piperidine
- Cyclic carboximidic acid
- Tertiary carboxylic acid amide
- Pyrrolidine
- Nitrone
- Lactam
- Carboxamide group
- Oxacycle
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic zwitterion
- Organooxygen compound
- Organonitrogen 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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