Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:50:00 UTC |
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Updated at | 2022-09-09 21:50:00 UTC |
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NP-MRD ID | NP0290929 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3s)-4-(dodecanoyloxy)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl dodecanoate |
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Description | Bisdodecanoic acid [(2S,3S)-2,3-bis(3-methoxy-4-hydroxybenzyl)-1,4-butanediyl], also known as bisdodecanoate, belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. Based on a literature review very few articles have been published on Bisdodecanoic acid [(2S,3S)-2,3-bis(3-methoxy-4-hydroxybenzyl)-1,4-butanediyl]. |
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Structure | CCCCCCCCCCCC(=O)OC[C@@H](CC1=CC=C(O)C(OC)=C1)[C@@H](COC(=O)CCCCCCCCCCC)CC1=CC=C(O)C(OC)=C1 InChI=1S/C44H70O8/c1-5-7-9-11-13-15-17-19-21-23-43(47)51-33-37(29-35-25-27-39(45)41(31-35)49-3)38(30-36-26-28-40(46)42(32-36)50-4)34-52-44(48)24-22-20-18-16-14-12-10-8-6-2/h25-28,31-32,37-38,45-46H,5-24,29-30,33-34H2,1-4H3/t37-,38-/m1/s1 |
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Synonyms | Value | Source |
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Bisdodecanoate | Generator |
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Chemical Formula | C44H70O8 |
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Average Mass | 727.0360 Da |
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Monoisotopic Mass | 726.50707 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCC(=O)OC[C@@H](CC1=CC=C(O)C(OC)=C1)[C@@H](COC(=O)CCCCCCCCCCC)CC1=CC=C(O)C(OC)=C1 |
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InChI Identifier | InChI=1S/C44H70O8/c1-5-7-9-11-13-15-17-19-21-23-43(47)51-33-37(29-35-25-27-39(45)41(31-35)49-3)38(30-36-26-28-40(46)42(32-36)50-4)34-52-44(48)24-22-20-18-16-14-12-10-8-6-2/h25-28,31-32,37-38,45-46H,5-24,29-30,33-34H2,1-4H3/t37-,38-/m1/s1 |
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InChI Key | CUZPCQDYQDGYAQ-XPSQVAKYSA-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 dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Dibenzylbutane lignans |
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Sub Class | Not Available |
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Direct Parent | Dibenzylbutane lignans |
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Alternative Parents | |
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Substituents | - Dibenzylbutane lignan skeleton
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Fatty acid ester
- Phenol
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Fatty acyl
- Benzenoid
- Carboxylic acid ester
- Carboxylic acid derivative
- Ether
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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