Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 02:00:17 UTC |
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Updated at | 2022-09-10 02:00:17 UTC |
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NP-MRD ID | NP0293795 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3ar,5br,7as,9s,11ar,11br,13as,13br)-1-isopropyl-3a,5b,8,8,11a,13a-hexamethyl-1h,2h,3h,4h,6h,7h,7ah,9h,10h,11h,11bh,12h,13h,13bh-cyclopenta[a]chrysen-9-yl acetate |
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Description | (1R,5R,8R,9R,10S,13R,14R,17S,19S)-1,5,10,14,18,18-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-2-en-17-yl acetate belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. (1r,3ar,5br,7as,9s,11ar,11br,13as,13br)-1-isopropyl-3a,5b,8,8,11a,13a-hexamethyl-1h,2h,3h,4h,6h,7h,7ah,9h,10h,11h,11bh,12h,13h,13bh-cyclopenta[a]chrysen-9-yl acetate is found in Taraxacum japonicum. Based on a literature review very few articles have been published on (1R,5R,8R,9R,10S,13R,14R,17S,19S)-1,5,10,14,18,18-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-2-en-17-yl acetate. |
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Structure | CC(C)[C@H]1CC[C@]2(C)CC=C3[C@@](C)(CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@@]34C)[C@H]12 InChI=1S/C32H52O2/c1-20(2)22-10-15-29(6)16-11-25-31(8)17-12-23-28(4,5)26(34-21(3)33)14-19-30(23,7)24(31)13-18-32(25,9)27(22)29/h11,20,22-24,26-27H,10,12-19H2,1-9H3/t22-,23-,24-,26+,27-,29-,30+,31-,32-/m1/s1 |
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Synonyms | Value | Source |
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(1R,5R,8R,9R,10S,13R,14R,17S,19S)-1,5,10,14,18,18-Hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicos-2-en-17-yl acetic acid | Generator |
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Chemical Formula | C32H52O2 |
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Average Mass | 468.7660 Da |
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Monoisotopic Mass | 468.39673 Da |
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IUPAC Name | (1R,5R,8R,9R,10S,13R,14R,17S,19S)-1,5,10,14,18,18-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-2-en-17-yl acetate |
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Traditional Name | (1R,5R,8R,9R,10S,13R,14R,17S,19S)-8-isopropyl-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-2-en-17-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@H]1CC[C@]2(C)CC=C3[C@@](C)(CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@@]34C)[C@H]12 |
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InChI Identifier | InChI=1S/C32H52O2/c1-20(2)22-10-15-29(6)16-11-25-31(8)17-12-23-28(4,5)26(34-21(3)33)14-19-30(23,7)24(31)13-18-32(25,9)27(22)29/h11,20,22-24,26-27H,10,12-19H2,1-9H3/t22-,23-,24-,26+,27-,29-,30+,31-,32-/m1/s1 |
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InChI Key | SBKIZMQGLSLFLB-DEXKTMBMSA-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 scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. |
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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 | Scalarane sesterterpenoids |
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Alternative Parents | |
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Substituents | - Scalarane sesterterpenoid
- Steroid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- 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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