Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 14:29:59 UTC |
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Updated at | 2022-09-11 14:29:59 UTC |
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NP-MRD ID | NP0315724 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2r,3r,4r,7s,9r,10s,11s,14s)-2,3,10-tris(acetyloxy)-11,14-dihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl (2e)-3-phenylprop-2-enoate |
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Description | (1S,2R,3R,4R,7S,9R,10S,11S,14S)-2,3,10-tris(acetyloxy)-11,14-dihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]Pentadecan-7-yl (2E)-3-phenylprop-2-enoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (1s,2r,3r,4r,7s,9r,10s,11s,14s)-2,3,10-tris(acetyloxy)-11,14-dihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl (2e)-3-phenylprop-2-enoate is found in Taxus baccata. Based on a literature review very few articles have been published on (1S,2R,3R,4R,7S,9R,10S,11S,14S)-2,3,10-tris(acetyloxy)-11,14-dihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]Pentadecan-7-yl (2E)-3-phenylprop-2-enoate. |
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Structure | CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@]23[C@H](O)C(=O)C[C@@](O)([C@@H](OC(C)=O)[C@@]22C(=C)[C@H](CC[C@@]12C)OC(=O)\C=C\C1=CC=CC=C1)C3(C)C InChI=1S/C34H40O11/c1-18-24(45-25(39)14-13-22-11-9-8-10-12-22)15-16-31(7)27(42-19(2)35)28(43-20(3)36)34-26(40)23(38)17-32(41,30(34,5)6)29(33(18,31)34)44-21(4)37/h8-14,24,26-29,40-41H,1,15-17H2,2-7H3/b14-13+/t24-,26+,27-,28-,29+,31-,32+,33+,34+/m0/s1 |
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Synonyms | Value | Source |
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(1S,2R,3R,4R,7S,9R,10S,11S,14S)-2,3,10-Tris(acetyloxy)-11,14-dihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0,.0,]pentadecan-7-yl (2E)-3-phenylprop-2-enoic acid | Generator |
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Chemical Formula | C34H40O11 |
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Average Mass | 624.6830 Da |
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Monoisotopic Mass | 624.25706 Da |
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IUPAC Name | (1S,2R,3R,4R,7S,9R,10S,11S,14S)-2,3,10-tris(acetyloxy)-11,14-dihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0^{1,9}.0^{4,9}]pentadecan-7-yl (2E)-3-phenylprop-2-enoate |
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Traditional Name | (1S,2R,3R,4R,7S,9R,10S,11S,14S)-2,3,10-tris(acetyloxy)-11,14-dihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0^{1,9}.0^{4,9}]pentadecan-7-yl (2E)-3-phenylprop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@]23[C@H](O)C(=O)C[C@@](O)([C@@H](OC(C)=O)[C@@]22C(=C)[C@H](CC[C@@]12C)OC(=O)\C=C\C1=CC=CC=C1)C3(C)C |
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InChI Identifier | InChI=1S/C34H40O11/c1-18-24(45-25(39)14-13-22-11-9-8-10-12-22)15-16-31(7)27(42-19(2)35)28(43-20(3)36)34-26(40)23(38)17-32(41,30(34,5)6)29(33(18,31)34)44-21(4)37/h8-14,24,26-29,40-41H,1,15-17H2,2-7H3/b14-13+/t24-,26+,27-,28-,29+,31-,32+,33+,34+/m0/s1 |
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InChI Key | JIQPDHUZIJFMKO-NKOOTSOUSA-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Cinnamic acid or derivatives
- Cinnamic acid ester
- Styrene
- Fatty acid ester
- Benzenoid
- Fatty acyl
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Cyclic alcohol
- Cyclic ketone
- Carboxylic acid ester
- Secondary alcohol
- Ketone
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organic oxide
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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