Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 02:19:38 UTC |
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Updated at | 2022-09-10 02:19:39 UTC |
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NP-MRD ID | NP0294006 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,4as,4br,6s,6ar,8s,9r,10as,10br,12as)-8-acetyl-9-(acetyloxy)-1-ethyl-1,4a,6a,10b-tetramethyl-tetradecahydrochrysen-6-yl acetate |
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Description | (1S,4aS,4bR,6S,6aR,8S,9R,10aS,10bR,12aS)-8-acetyl-9-(acetyloxy)-1-ethyl-1,4a,6a,10b-tetramethyl-octadecahydrochrysen-6-yl acetate belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. (1s,4as,4br,6s,6ar,8s,9r,10as,10br,12as)-8-acetyl-9-(acetyloxy)-1-ethyl-1,4a,6a,10b-tetramethyl-tetradecahydrochrysen-6-yl acetate is found in Carteriospongia foliascens. Based on a literature review very few articles have been published on (1S,4aS,4bR,6S,6aR,8S,9R,10aS,10bR,12aS)-8-acetyl-9-(acetyloxy)-1-ethyl-1,4a,6a,10b-tetramethyl-octadecahydrochrysen-6-yl acetate. |
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Structure | CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@]2(C)C[C@@H]([C@@H](C[C@@H]12)OC(C)=O)C(C)=O InChI=1S/C30H48O5/c1-9-27(5)12-10-13-28(6)23(27)11-14-29(7)24-15-22(34-19(3)32)21(18(2)31)17-30(24,8)26(16-25(28)29)35-20(4)33/h21-26H,9-17H2,1-8H3/t21-,22-,23+,24+,25-,26+,27+,28+,29+,30-/m1/s1 |
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Synonyms | Value | Source |
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(1S,4AS,4BR,6S,6ar,8S,9R,10as,10BR,12as)-8-acetyl-9-(acetyloxy)-1-ethyl-1,4a,6a,10b-tetramethyl-octadecahydrochrysen-6-yl acetic acid | Generator |
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Chemical Formula | C30H48O5 |
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Average Mass | 488.7090 Da |
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Monoisotopic Mass | 488.35017 Da |
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IUPAC Name | (1S,4aS,4bR,6S,6aR,8S,9R,10aS,10bR,12aS)-8-acetyl-9-(acetyloxy)-1-ethyl-1,4a,6a,10b-tetramethyl-octadecahydrochrysen-6-yl acetate |
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Traditional Name | (1S,4aS,4bR,6S,6aR,8S,9R,10aS,10bR,12aS)-8-acetyl-9-(acetyloxy)-1-ethyl-1,4a,6a,10b-tetramethyl-tetradecahydrochrysen-6-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@]2(C)C[C@@H]([C@@H](C[C@@H]12)OC(C)=O)C(C)=O |
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InChI Identifier | InChI=1S/C30H48O5/c1-9-27(5)12-10-13-28(6)23(27)11-14-29(7)24-15-22(34-19(3)32)21(18(2)31)17-30(24,8)26(16-25(28)29)35-20(4)33/h21-26H,9-17H2,1-8H3/t21-,22-,23+,24+,25-,26+,27+,28+,29+,30-/m1/s1 |
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InChI Key | KFJDDTQQIDDGCC-BURHBHQASA-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 sesterterpenoids. These are terpenes composed of five consecutive 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 | Sesterterpenoids |
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Direct Parent | Sesterterpenoids |
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Alternative Parents | |
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Substituents | - Sesterterpenoid
- Dicarboxylic acid or derivatives
- Ketone
- 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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