| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 20:44:47 UTC |
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| Updated at | 2022-09-11 20:44:47 UTC |
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| NP-MRD ID | NP0319617 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,2r,3r,5s,6r,9r,10r,11r,13s,14s,19s)-2,5,10,11,19-pentahydroxy-6,9,13-trimethyl-12-oxo-7,17-dioxapentacyclo[11.6.0.0³,⁹.0⁶,¹⁰.0¹⁶,¹⁹]nonadecan-14-yl acetate |
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| Description | 4-Deacetyltaxagifine III belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Based on a literature review very few articles have been published on 4-Deacetyltaxagifine III. |
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| Structure | CC(=O)O[C@H]1CC2OC[C@@]2(O)[C@H]2[C@H](O)[C@@H]3C[C@H](O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](O)C(=O)[C@]12C InChI=1S/C22H32O10/c1-9(23)32-12-6-13-21(28,8-30-13)15-14(25)10-5-11(24)20(4)22(29,18(10,2)7-31-20)17(27)16(26)19(12,15)3/h10-15,17,24-25,27-29H,5-8H2,1-4H3/t10-,11-,12-,13?,14+,15-,17-,18-,19+,20+,21-,22-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C22H32O10 |
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| Average Mass | 456.4880 Da |
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| Monoisotopic Mass | 456.19955 Da |
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| IUPAC Name | (1R,2R,3R,5S,6R,9R,10R,11R,13S,14S,19S)-2,5,10,11,19-pentahydroxy-6,9,13-trimethyl-12-oxo-7,17-dioxapentacyclo[11.6.0.0^{3,9}.0^{6,10}.0^{16,19}]nonadecan-14-yl acetate |
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| Traditional Name | (1R,2R,3R,5S,6R,9R,10R,11R,13S,14S,19S)-2,5,10,11,19-pentahydroxy-6,9,13-trimethyl-12-oxo-7,17-dioxapentacyclo[11.6.0.0^{3,9}.0^{6,10}.0^{16,19}]nonadecan-14-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@H]1CC2OC[C@@]2(O)[C@H]2[C@H](O)[C@@H]3C[C@H](O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](O)C(=O)[C@]12C |
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| InChI Identifier | InChI=1S/C22H32O10/c1-9(23)32-12-6-13-21(28,8-30-13)15-14(25)10-5-11(24)20(4)22(29,18(10,2)7-31-20)17(27)16(26)19(12,15)3/h10-15,17,24-25,27-29H,5-8H2,1-4H3/t10-,11-,12-,13?,14+,15-,17-,18-,19+,20+,21-,22-/m0/s1 |
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| InChI Key | PPOAAMJIUQKYNN-DOJPXEJZSA-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 oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Oxepanes |
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| Sub Class | Not Available |
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| Direct Parent | Oxepanes |
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| Alternative Parents | |
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| Substituents | - Oxepane
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Oxetane
- Ketone
- Carboxylic acid ester
- Oxacycle
- Polyol
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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