Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 20:37:14 UTC |
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Updated at | 2022-09-05 20:37:14 UTC |
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NP-MRD ID | NP0219574 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,4s,6s,7s,8r,9s,11s,13r,14r,15s,17r,18r,21r)-15,17-bis(acetyloxy)-6-(furan-3-yl)-7,8-dihydroxy-7,14,18-trimethyl-3,20-dioxahexacyclo[12.6.1.0²,⁹.0⁴,⁸.0⁹,¹³.0¹⁸,²¹]henicosan-11-yl acetate |
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Description | (1R,2S,4S,6S,7S,8R,9S,11S,13R,14R,15S,17R,18R,21R)-15,17-bis(acetyloxy)-6-(furan-3-yl)-7,8-dihydroxy-7,14,18-trimethyl-3,20-dioxahexacyclo[12.6.1.0²,⁹.0⁴,⁸.0⁹,¹³.0¹⁸,²¹]Henicosan-11-yl acetate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1r,2s,4s,6s,7s,8r,9s,11s,13r,14r,15s,17r,18r,21r)-15,17-bis(acetyloxy)-6-(furan-3-yl)-7,8-dihydroxy-7,14,18-trimethyl-3,20-dioxahexacyclo[12.6.1.0²,⁹.0⁴,⁸.0⁹,¹³.0¹⁸,²¹]henicosan-11-yl acetate is found in Melia volkensii. Based on a literature review very few articles have been published on (1R,2S,4S,6S,7S,8R,9S,11S,13R,14R,15S,17R,18R,21R)-15,17-bis(acetyloxy)-6-(furan-3-yl)-7,8-dihydroxy-7,14,18-trimethyl-3,20-dioxahexacyclo[12.6.1.0²,⁹.0⁴,⁸.0⁹,¹³.0¹⁸,²¹]Henicosan-11-yl acetate. |
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Structure | CC(=O)O[C@H]1C[C@H]2[C@@]3(C1)[C@H](O[C@H]1C[C@@H](C4=COC=C4)[C@](C)(O)[C@@]31O)[C@@H]1OC[C@@]3(C)[C@H]1[C@]2(C)[C@H](C[C@H]3OC(C)=O)OC(C)=O InChI=1S/C32H42O11/c1-15(33)40-19-9-21-29(5)23(42-17(3)35)11-22(41-16(2)34)28(4)14-39-25(26(28)29)27-31(21,12-19)32(37)24(43-27)10-20(30(32,6)36)18-7-8-38-13-18/h7-8,13,19-27,36-37H,9-12,14H2,1-6H3/t19-,20-,21+,22+,23-,24-,25+,26-,27+,28+,29-,30-,31-,32+/m0/s1 |
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Synonyms | Value | Source |
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(1R,2S,4S,6S,7S,8R,9S,11S,13R,14R,15S,17R,18R,21R)-15,17-Bis(acetyloxy)-6-(furan-3-yl)-7,8-dihydroxy-7,14,18-trimethyl-3,20-dioxahexacyclo[12.6.1.0,.0,.0,.0,]henicosan-11-yl acetic acid | Generator |
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Chemical Formula | C32H42O11 |
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Average Mass | 602.6770 Da |
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Monoisotopic Mass | 602.27271 Da |
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IUPAC Name | (1R,2S,4S,6S,7S,8R,9S,11S,13R,14R,15S,17R,18R,21R)-15,17-bis(acetyloxy)-6-(furan-3-yl)-7,8-dihydroxy-7,14,18-trimethyl-3,20-dioxahexacyclo[12.6.1.0^{2,9}.0^{4,8}.0^{9,13}.0^{18,21}]henicosan-11-yl acetate |
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Traditional Name | (1R,2S,4S,6S,7S,8R,9S,11S,13R,14R,15S,17R,18R,21R)-15,17-bis(acetyloxy)-6-(furan-3-yl)-7,8-dihydroxy-7,14,18-trimethyl-3,20-dioxahexacyclo[12.6.1.0^{2,9}.0^{4,8}.0^{9,13}.0^{18,21}]henicosan-11-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1C[C@H]2[C@@]3(C1)[C@H](O[C@H]1C[C@@H](C4=COC=C4)[C@](C)(O)[C@@]31O)[C@@H]1OC[C@@]3(C)[C@H]1[C@]2(C)[C@H](C[C@H]3OC(C)=O)OC(C)=O |
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InChI Identifier | InChI=1S/C32H42O11/c1-15(33)40-19-9-21-29(5)23(42-17(3)35)11-22(41-16(2)34)28(4)14-39-25(26(28)29)27-31(21,12-19)32(37)24(43-27)10-20(30(32,6)36)18-7-8-38-13-18/h7-8,13,19-27,36-37H,9-12,14H2,1-6H3/t19-,20-,21+,22+,23-,24-,25+,26-,27+,28+,29-,30-,31-,32+/m0/s1 |
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InChI Key | JONMXIRCXHOXRE-RRIGIPFXSA-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 naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthofurans |
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Sub Class | Not Available |
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Direct Parent | Naphthofurans |
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Alternative Parents | |
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Substituents | - Naphthofuran
- Aromatic monoterpenoid
- Monoterpenoid
- Tricarboxylic acid or derivatives
- Tetrahydrofuran
- Tertiary alcohol
- Heteroaromatic compound
- Furan
- Cyclic alcohol
- 1,2-diol
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Ether
- Dialkyl ether
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- 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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