Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:00:40 UTC |
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Updated at | 2022-09-07 21:00:40 UTC |
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NP-MRD ID | NP0256256 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1ar,2's,3as,4s,5s,5'r,6r,7ar,7bs)-6-(acetyloxy)-5'-(furan-3-yl)-5,7a,7b-trimethyl-hexahydro-1ah-spiro[naphtho[1,2-b]oxirene-4,3'-oxolan]-2'-yl acetate |
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Description | (1AS,1bR,2'S,3R,4S,5S,5'R,5aS,7aR)-3-(acetyloxy)-5'-(furan-3-yl)-1a,1b,4-trimethyl-octahydro-1aH-spiro[naphtho[1,2-b]oxirene-5,3'-oxolane]-2'-yl acetate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. It was first documented in 2002 (PMID: 35412727). Based on a literature review a significant number of articles have been published on (1aS,1bR,2'S,3R,4S,5S,5'R,5aS,7aR)-3-(acetyloxy)-5'-(furan-3-yl)-1a,1b,4-trimethyl-octahydro-1aH-spiro[naphtho[1,2-b]oxirene-5,3'-oxolane]-2'-yl acetate (PMID: 36099392) (PMID: 31661213) (PMID: 31593386) (PMID: 29589881). |
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Structure | C[C@@H]1[C@@H](C[C@]2(C)[C@H](CC[C@H]3O[C@@]23C)[C@@]11C[C@@H](O[C@H]1OC(C)=O)C1=COC=C1)OC(C)=O InChI=1S/C24H32O7/c1-13-17(28-14(2)25)10-22(4)19(6-7-20-23(22,5)31-20)24(13)11-18(16-8-9-27-12-16)30-21(24)29-15(3)26/h8-9,12-13,17-21H,6-7,10-11H2,1-5H3/t13-,17-,18-,19+,20-,21-,22-,23-,24-/m1/s1 |
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Synonyms | Value | Source |
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(1AS,1BR,2's,3R,4S,5S,5'r,5as,7ar)-3-(acetyloxy)-5'-(furan-3-yl)-1a,1b,4-trimethyl-octahydro-1ah-spiro[naphtho[1,2-b]oxirene-5,3'-oxolane]-2'-yl acetic acid | Generator |
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Chemical Formula | C24H32O7 |
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Average Mass | 432.5130 Da |
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Monoisotopic Mass | 432.21480 Da |
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IUPAC Name | (1aS,1bR,2'S,3R,4S,5S,5'R,5aS,7aR)-3-(acetyloxy)-5'-(furan-3-yl)-1a,1b,4-trimethyl-octahydro-1aH-spiro[naphtho[1,2-b]oxirene-5,3'-oxolane]-2'-yl acetate |
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Traditional Name | (1aS,1bR,2'S,3R,4S,5S,5'R,5aS,7aR)-3-(acetyloxy)-5'-(furan-3-yl)-1a,1b,4-trimethyl-hexahydro-2H-spiro[naphtho[1,2-b]oxirene-5,3'-oxolane]-2'-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1[C@@H](C[C@]2(C)[C@H](CC[C@H]3O[C@@]23C)[C@@]11C[C@@H](O[C@H]1OC(C)=O)C1=COC=C1)OC(C)=O |
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InChI Identifier | InChI=1S/C24H32O7/c1-13-17(28-14(2)25)10-22(4)19(6-7-20-23(22,5)31-20)24(13)11-18(16-8-9-27-12-16)30-21(24)29-15(3)26/h8-9,12-13,17-21H,6-7,10-11H2,1-5H3/t13-,17-,18-,19+,20-,21-,22-,23-,24-/m1/s1 |
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InChI Key | VUPLMTRSSLQGTH-GEAAEATKSA-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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Oxepane
- Dicarboxylic acid or derivatives
- Furan
- Heteroaromatic compound
- Tetrahydrofuran
- Carboxylic acid ester
- Acetal
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Organic oxide
- 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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