Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 14:15:36 UTC |
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Updated at | 2022-09-06 14:15:37 UTC |
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NP-MRD ID | NP0232875 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-(acetyloxy)-3-methyl-1-[2,4,6-tris(acetyloxy)-8a-[(acetyloxy)methyl]-2,5,5-trimethyl-hexahydro-1h-naphthalen-1-yl]pent-4-en-2-yl acetate |
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Description | 3-(Acetyloxy)-3-methyl-1-[2,4,6-tris(acetyloxy)-8a-[(acetyloxy)methyl]-2,5,5-trimethyl-decahydronaphthalen-1-yl]pent-4-en-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. 3-(acetyloxy)-3-methyl-1-[2,4,6-tris(acetyloxy)-8a-[(acetyloxy)methyl]-2,5,5-trimethyl-hexahydro-1h-naphthalen-1-yl]pent-4-en-2-yl acetate is found in Ptychanthus striatus. 3-(Acetyloxy)-3-methyl-1-[2,4,6-tris(acetyloxy)-8a-[(acetyloxy)methyl]-2,5,5-trimethyl-decahydronaphthalen-1-yl]pent-4-en-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC12CCC(OC(C)=O)C(C)(C)C1C(CC(C)(OC(C)=O)C2CC(OC(C)=O)C(C)(OC(C)=O)C=C)OC(C)=O InChI=1S/C32H48O12/c1-12-30(10,43-22(6)37)27(42-21(5)36)15-25-31(11,44-23(7)38)16-24(40-19(3)34)28-29(8,9)26(41-20(4)35)13-14-32(25,28)17-39-18(2)33/h12,24-28H,1,13-17H2,2-11H3 |
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Synonyms | Value | Source |
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3-(Acetyloxy)-3-methyl-1-[2,4,6-tris(acetyloxy)-8a-[(acetyloxy)methyl]-2,5,5-trimethyl-decahydronaphthalen-1-yl]pent-4-en-2-yl acetic acid | Generator |
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Chemical Formula | C32H48O12 |
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Average Mass | 624.7240 Da |
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Monoisotopic Mass | 624.31458 Da |
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IUPAC Name | 3-(acetyloxy)-3-methyl-1-[2,4,6-tris(acetyloxy)-8a-[(acetyloxy)methyl]-2,5,5-trimethyl-decahydronaphthalen-1-yl]pent-4-en-2-yl acetate |
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Traditional Name | 3-(acetyloxy)-3-methyl-1-[2,4,6-tris(acetyloxy)-8a-[(acetyloxy)methyl]-2,5,5-trimethyl-hexahydro-1H-naphthalen-1-yl]pent-4-en-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC12CCC(OC(C)=O)C(C)(C)C1C(CC(C)(OC(C)=O)C2CC(OC(C)=O)C(C)(OC(C)=O)C=C)OC(C)=O |
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InChI Identifier | InChI=1S/C32H48O12/c1-12-30(10,43-22(6)37)27(42-21(5)36)15-25-31(11,44-23(7)38)16-24(40-19(3)34)28-29(8,9)26(41-20(4)35)13-14-32(25,28)17-39-18(2)33/h12,24-28H,1,13-17H2,2-11H3 |
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InChI Key | VQBLQDJNWQNJJG-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
- Diterpenoid
- Labdane diterpenoid
- Carboxylic acid ester
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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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