Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:24:38 UTC |
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Updated at | 2022-09-06 22:24:38 UTC |
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NP-MRD ID | NP0238927 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,4s,7r,8r,9s,10s,12s,13s,16r)-13-(acetyloxy)-7,8,10,12-tetrahydroxy-5,9-dimethyl-2-(prop-1-en-2-yl)-15-oxatetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadec-5-en-4-yl acetate |
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Description | (2AS)-5aalpha,8-Dimethyl-2abeta,9beta-diacetoxy-10aalpha-isopropenyl-2a,3,4,5,5a,6,7,9,10,10a,10balpha,10cbeta-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulene-3beta,5alpha,6beta,7alpha-tetraol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,2s,4s,7r,8r,9s,10s,12s,13s,16r)-13-(acetyloxy)-7,8,10,12-tetrahydroxy-5,9-dimethyl-2-(prop-1-en-2-yl)-15-oxatetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadec-5-en-4-yl acetate is found in Taxus canadensis. Based on a literature review very few articles have been published on (2aS)-5aalpha,8-Dimethyl-2abeta,9beta-diacetoxy-10aalpha-isopropenyl-2a,3,4,5,5a,6,7,9,10,10a,10balpha,10cbeta-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulene-3beta,5alpha,6beta,7alpha-tetraol. |
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Structure | CC(=O)O[C@H]1C[C@]2([C@H]3OC[C@@]4(OC(C)=O)[C@@H]3[C@@](C)([C@@H](O)C[C@@H]4O)[C@@H](O)[C@H](O)C2=C1C)C(C)=C InChI=1S/C24H34O9/c1-10(2)23-8-14(32-12(4)25)11(3)17(23)18(29)20(30)22(6)15(27)7-16(28)24(33-13(5)26)9-31-21(23)19(22)24/h14-16,18-21,27-30H,1,7-9H2,2-6H3/t14-,15-,16-,18+,19-,20-,21-,22+,23-,24-/m0/s1 |
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Synonyms | Value | Source |
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(2AS)-5aalpha,8-dimethyl-2abeta,9b-diacetoxy-10aalpha-isopropenyl-2a,3,4,5,5a,6,7,9,10,10a,10balpha,10cbeta-dodecahydro-2H-1-oxabenzo[CD]cyclopenta[H]azulene-3b,5a,6b,7a-tetraol | Generator | (2AS)-5aalpha,8-dimethyl-2abeta,9β-diacetoxy-10aalpha-isopropenyl-2a,3,4,5,5a,6,7,9,10,10a,10balpha,10cbeta-dodecahydro-2H-1-oxabenzo[CD]cyclopenta[H]azulene-3β,5α,6β,7α-tetraol | Generator |
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Chemical Formula | C24H34O9 |
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Average Mass | 466.5270 Da |
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Monoisotopic Mass | 466.22028 Da |
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IUPAC Name | (1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-13-(acetyloxy)-7,8,10,12-tetrahydroxy-5,9-dimethyl-2-(prop-1-en-2-yl)-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadec-5-en-4-yl acetate |
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Traditional Name | (1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-13-(acetyloxy)-7,8,10,12-tetrahydroxy-5,9-dimethyl-2-(prop-1-en-2-yl)-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadec-5-en-4-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1C[C@]2([C@H]3OC[C@@]4(OC(C)=O)[C@@H]3[C@@](C)([C@@H](O)C[C@@H]4O)[C@@H](O)[C@H](O)C2=C1C)C(C)=C |
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InChI Identifier | InChI=1S/C24H34O9/c1-10(2)23-8-14(32-12(4)25)11(3)17(23)18(29)20(30)22(6)15(27)7-16(28)24(33-13(5)26)9-31-21(23)19(22)24/h14-16,18-21,27-30H,1,7-9H2,2-6H3/t14-,15-,16-,18+,19-,20-,21-,22+,23-,24-/m0/s1 |
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InChI Key | UNPHDVLMOFWPKV-VEDVJMMMSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- 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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