| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:34:09 UTC |
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| Updated at | 2022-09-12 14:34:09 UTC |
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| NP-MRD ID | NP0329810 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methylbut-2-enoyl)oxy]-4-[(2-methylbutanoyl)oxy]-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl octanoate |
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| Description | 6-(Acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methylbut-2-enoyl)oxy]-4-[(2-methylbutanoyl)oxy]-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methylbut-2-enoyl)oxy]-4-[(2-methylbutanoyl)oxy]-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl octanoate is found in Thapsia villosa. 6-(Acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methylbut-2-enoyl)oxy]-4-[(2-methylbutanoyl)oxy]-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CCCCCCCC(=O)OC1C(OC(=O)C(C)=CC)C(C)=C2C3OC(=O)C(C)(O)C3(O)C(CC(C)(OC(C)=O)C12)OC(=O)C(C)CC InChI=1S/C35H52O12/c1-10-13-14-15-16-17-24(37)44-28-26-25(21(6)27(28)45-31(39)20(5)12-3)29-35(42,34(9,41)32(40)46-29)23(43-30(38)19(4)11-2)18-33(26,8)47-22(7)36/h12,19,23,26-29,41-42H,10-11,13-18H2,1-9H3 |
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| Synonyms | | Value | Source |
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| 6-(Acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methylbut-2-enoyl)oxy]-4-[(2-methylbutanoyl)oxy]-2-oxo-2H,3H,3ah,4H,5H,6H,6ah,7H,8H,9BH-azuleno[4,5-b]furan-7-yl octanoic acid | Generator |
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| Chemical Formula | C35H52O12 |
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| Average Mass | 664.7890 Da |
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| Monoisotopic Mass | 664.34588 Da |
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| IUPAC Name | 6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methylbut-2-enoyl)oxy]-4-[(2-methylbutanoyl)oxy]-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate |
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| Traditional Name | 6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methylbut-2-enoyl)oxy]-4-[(2-methylbutanoyl)oxy]-2-oxo-4H,5H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCCCC(=O)OC1C(OC(=O)C(C)=CC)C(C)=C2C3OC(=O)C(C)(O)C3(O)C(CC(C)(OC(C)=O)C12)OC(=O)C(C)CC |
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| InChI Identifier | InChI=1S/C35H52O12/c1-10-13-14-15-16-17-24(37)44-28-26-25(21(6)27(28)45-31(39)20(5)12-3)29-35(42,34(9,41)32(40)46-29)23(43-30(38)19(4)11-2)18-33(26,8)47-22(7)36/h12,19,23,26-29,41-42H,10-11,13-18H2,1-9H3 |
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| InChI Key | VSBPCMUSBFVBFB-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five 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 | Pentacarboxylic acids and derivatives |
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| Direct Parent | Pentacarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Pentacarboxylic acid or derivatives
- Fatty acid ester
- Gamma butyrolactone
- Fatty acyl
- Cyclic alcohol
- Tertiary alcohol
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- 1,2-diol
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- 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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