Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 16:59:47 UTC |
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Updated at | 2022-09-11 16:59:47 UTC |
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NP-MRD ID | NP0317242 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 11-formyl-4,4,6a,6b,8a,12,14b-heptamethyl-hexadecahydro-1h-picen-3-yl acetate |
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Description | 11-Formyl-4,4,6a,6b,8a,12,14b-heptamethyl-docosahydropicen-3-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 11-formyl-4,4,6a,6b,8a,12,14b-heptamethyl-hexadecahydro-1h-picen-3-yl acetate is found in Ixeris chinensis. 11-Formyl-4,4,6a,6b,8a,12,14b-heptamethyl-docosahydropicen-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C(CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C12)C=O InChI=1S/C32H52O3/c1-20-22(19-33)11-14-29(5)17-18-31(7)23(27(20)29)9-10-25-30(6)15-13-26(35-21(2)34)28(3,4)24(30)12-16-32(25,31)8/h19-20,22-27H,9-18H2,1-8H3 |
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Synonyms | Value | Source |
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11-Formyl-4,4,6a,6b,8a,12,14b-heptamethyl-docosahydropicen-3-yl acetic acid | Generator |
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Chemical Formula | C32H52O3 |
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Average Mass | 484.7650 Da |
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Monoisotopic Mass | 484.39165 Da |
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IUPAC Name | 11-formyl-4,4,6a,6b,8a,12,14b-heptamethyl-docosahydropicen-3-yl acetate |
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Traditional Name | 11-formyl-4,4,6a,6b,8a,12,14b-heptamethyl-hexadecahydro-1H-picen-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1C(CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C12)C=O |
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InChI Identifier | InChI=1S/C32H52O3/c1-20-22(19-33)11-14-29(5)17-18-31(7)23(27(20)29)9-10-25-30(6)15-13-26(35-21(2)34)28(3,4)24(30)12-16-32(25,31)8/h19-20,22-27H,9-18H2,1-8H3 |
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InChI Key | FGDWEZONZSARPZ-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 triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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