| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 10:43:54 UTC |
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| Updated at | 2022-09-07 10:43:54 UTC |
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| NP-MRD ID | NP0248459 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1-[4,12-bis(acetyloxy)-10-[2-(acetyloxy)propyl]-6,14-dihydroxy-5,7,13,15-tetramethyl-8,16-dioxo-1,9-dioxacyclohexadecan-2-yl]propan-2-yl acetate |
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| Description | 1-[4,12-Bis(acetyloxy)-10-[2-(acetyloxy)propyl]-6,14-dihydroxy-5,7,13,15-tetramethyl-8,16-dioxo-1,9-dioxacyclohexadecan-2-yl]propan-2-yl acetate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 1-[4,12-bis(acetyloxy)-10-[2-(acetyloxy)propyl]-6,14-dihydroxy-5,7,13,15-tetramethyl-8,16-dioxo-1,9-dioxacyclohexadecan-2-yl]propan-2-yl acetate is found in Pachnolepia pruinata. 1-[4,12-Bis(acetyloxy)-10-[2-(acetyloxy)propyl]-6,14-dihydroxy-5,7,13,15-tetramethyl-8,16-dioxo-1,9-dioxacyclohexadecan-2-yl]propan-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(CC1CC(OC(C)=O)C(C)C(O)C(C)C(=O)OC(CC(C)OC(C)=O)CC(OC(C)=O)C(C)C(O)C(C)C(=O)O1)OC(C)=O InChI=1S/C32H52O14/c1-15(41-21(7)33)11-25-13-27(43-23(9)35)17(3)29(37)20(6)32(40)46-26(12-16(2)42-22(8)34)14-28(44-24(10)36)18(4)30(38)19(5)31(39)45-25/h15-20,25-30,37-38H,11-14H2,1-10H3 |
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| Synonyms | | Value | Source |
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| 1-[4,12-Bis(acetyloxy)-10-[2-(acetyloxy)propyl]-6,14-dihydroxy-5,7,13,15-tetramethyl-8,16-dioxo-1,9-dioxacyclohexadecan-2-yl]propan-2-yl acetic acid | Generator |
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| Chemical Formula | C32H52O14 |
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| Average Mass | 660.7540 Da |
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| Monoisotopic Mass | 660.33571 Da |
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| IUPAC Name | 1-[4,12-bis(acetyloxy)-10-[2-(acetyloxy)propyl]-6,14-dihydroxy-5,7,13,15-tetramethyl-8,16-dioxo-1,9-dioxacyclohexadecan-2-yl]propan-2-yl acetate |
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| Traditional Name | 1-[4,12-bis(acetyloxy)-10-[2-(acetyloxy)propyl]-6,14-dihydroxy-5,7,13,15-tetramethyl-8,16-dioxo-1,9-dioxacyclohexadecan-2-yl]propan-2-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(CC1CC(OC(C)=O)C(C)C(O)C(C)C(=O)OC(CC(C)OC(C)=O)CC(OC(C)=O)C(C)C(O)C(C)C(=O)O1)OC(C)=O |
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| InChI Identifier | InChI=1S/C32H52O14/c1-15(41-21(7)33)11-25-13-27(43-23(9)35)17(3)29(37)20(6)32(40)46-26(12-16(2)42-22(8)34)14-28(44-24(10)36)18(4)30(38)19(5)31(39)45-25/h15-20,25-30,37-38H,11-14H2,1-10H3 |
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| InChI Key | CRDXHRLAQBVBTF-UHFFFAOYSA-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 hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six 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 | Hexacarboxylic acids and derivatives |
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| Direct Parent | Hexacarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Hexacarboxylic acid or derivatives
- Macrolide
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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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