Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 11:31:00 UTC |
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Updated at | 2022-09-02 11:31:00 UTC |
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NP-MRD ID | NP0154581 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(2r,4as,6as,10r,12ar,14as,14br)-10-(acetyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,10,11,12,14,14b-decahydropicen-2-yl]methyl acetate |
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Description | 3Alpha,29-Bis(acetyloxy)-D:C-friedoolean-5,7,9(11)-triene belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [(2r,4as,6as,10r,12ar,14as,14br)-10-(acetyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,10,11,12,14,14b-decahydropicen-2-yl]methyl acetate is found in Cucurbita moschata and Trichosanthes ovigera. It was first documented in 2022 (PMID: 36055769). Based on a literature review a significant number of articles have been published on 3alpha,29-Bis(acetyloxy)-D:C-friedoolean-5,7,9(11)-triene (PMID: 36055768) (PMID: 36055767) (PMID: 36055766) (PMID: 36055765). |
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Structure | CC(=O)OC[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(C)(C)[C@@H](CC[C@]5(C)C4=CC[C@@]3(C)[C@@H]2C1)OC(C)=O InChI=1S/C34H50O4/c1-22(35)37-21-30(5)16-17-31(6)18-19-33(8)25-10-11-26-29(3,4)28(38-23(2)36)13-14-32(26,7)24(25)12-15-34(33,9)27(31)20-30/h10-12,27-28H,13-21H2,1-9H3/t27-,28-,30-,31-,32-,33-,34+/m1/s1 |
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Synonyms | Value | Source |
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3a,29-Bis(acetyloxy)-d:c-friedoolean-5,7,9(11)-triene | Generator | 3Α,29-bis(acetyloxy)-d:c-friedoolean-5,7,9(11)-triene | Generator |
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Chemical Formula | C34H50O4 |
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Average Mass | 522.7700 Da |
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Monoisotopic Mass | 522.37091 Da |
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IUPAC Name | [(2R,4aS,6aS,10R,12aR,14aS,14bR)-10-(acetyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-2-yl]methyl acetate |
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Traditional Name | [(2R,4aS,6aS,10R,12aR,14aS,14bR)-10-(acetyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,10,11,12,14,14b-decahydropicen-2-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(C)(C)[C@@H](CC[C@]5(C)C4=CC[C@@]3(C)[C@@H]2C1)OC(C)=O |
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InChI Identifier | InChI=1S/C34H50O4/c1-22(35)37-21-30(5)16-17-31(6)18-19-33(8)25-10-11-26-29(3,4)28(38-23(2)36)13-14-32(26,7)24(25)12-15-34(33,9)27(31)20-30/h10-12,27-28H,13-21H2,1-9H3/t27-,28-,30-,31-,32-,33-,34+/m1/s1 |
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InChI Key | KNBPYYBVGUBQGI-YJTZZCGKSA-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
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- 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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