Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:40:16 UTC |
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Updated at | 2022-09-11 03:40:16 UTC |
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NP-MRD ID | NP0309222 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1s,2r,5s,6s,9s,10s,13r,14r)-2,14-dimethyl-13-[(2r)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-5-yl]methanol |
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Description | [(1S,2R,5S,6S,9S,10S,13R,14R)-2,14-dimethyl-13-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]Hexadecan-5-yl]methanol belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton. [(1s,2r,5s,6s,9s,10s,13r,14r)-2,14-dimethyl-13-[(2r)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-5-yl]methanol is found in Axinella aruensis. Based on a literature review very few articles have been published on [(1S,2R,5S,6S,9S,10S,13R,14R)-2,14-dimethyl-13-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]Hexadecan-5-yl]methanol. |
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Structure | CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](CO)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)23-11-12-25-22-9-10-24-21(17-29)13-15-28(24,6)26(22)14-16-27(23,25)5/h18,20-26,29H,3,7-17H2,1-2,4-6H3/t20-,21-,22+,23-,24+,25+,26+,27-,28+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H48O |
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Average Mass | 400.6910 Da |
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Monoisotopic Mass | 400.37052 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](CO)CC[C@]4(C)[C@H]3CC[C@]12C |
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InChI Identifier | InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)23-11-12-25-22-9-10-24-21(17-29)13-15-28(24,6)26(22)14-16-27(23,25)5/h18,20-26,29H,3,7-17H2,1-2,4-6H3/t20-,21-,22+,23-,24+,25+,26+,27-,28+/m1/s1 |
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InChI Key | UDZFBIDGNMQCJH-WKMBGUKTSA-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 cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Cholestane steroids |
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Direct Parent | Cholestane steroids |
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Alternative Parents | |
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Substituents | - Cholestane-skeleton
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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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