Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 06:07:51 UTC |
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Updated at | 2022-09-10 06:07:51 UTC |
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NP-MRD ID | NP0296509 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s,5as,5br,7as,8s,11as,11br,13s,13as)-8-ethyl-3,13-dihydroxy-3,5b,8,11a,13a-pentamethyl-4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-1-one |
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Description | (21S)-13beta,24-Dimethyl-12alpha,21-dihydroxy-20-oxa-27,28,29,30-tetranorhopane-17-ene-19-one 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. (3s,5as,5br,7as,8s,11as,11br,13s,13as)-8-ethyl-3,13-dihydroxy-3,5b,8,11a,13a-pentamethyl-4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-1-one is found in Phyllospongia lamellosa. Based on a literature review very few articles have been published on (21S)-13beta,24-Dimethyl-12alpha,21-dihydroxy-20-oxa-27,28,29,30-tetranorhopane-17-ene-19-one. |
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Structure | CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CCC4=C(C(=O)O[C@]4(C)O)[C@@]3(C)[C@@H](O)C[C@H]21 InChI=1S/C27H42O4/c1-7-23(2)12-8-13-24(3)17(23)11-14-25(4)18-10-9-16-21(22(29)31-27(16,6)30)26(18,5)20(28)15-19(24)25/h17-20,28,30H,7-15H2,1-6H3/t17-,18-,19+,20-,23-,24-,25-,26+,27-/m0/s1 |
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Synonyms | Value | Source |
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(21S)-13b,24-Dimethyl-12a,21-dihydroxy-20-oxa-27,28,29,30-tetranorhopane-17-ene-19-one | Generator | (21S)-13Β,24-dimethyl-12α,21-dihydroxy-20-oxa-27,28,29,30-tetranorhopane-17-ene-19-one | Generator |
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Chemical Formula | C27H42O4 |
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Average Mass | 430.6290 Da |
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Monoisotopic Mass | 430.30831 Da |
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IUPAC Name | (1R,2S,6S,10S,11S,13R,14S,18S,19S)-18-ethyl-6,11-dihydroxy-1,6,10,14,18-pentamethyl-7-oxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5(9)-en-8-one |
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Traditional Name | (1R,2S,6S,10S,11S,13R,14S,18S,19S)-18-ethyl-6,11-dihydroxy-1,6,10,14,18-pentamethyl-7-oxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5(9)-en-8-one |
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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]3CCC4=C(C(=O)O[C@]4(C)O)[C@@]3(C)[C@@H](O)C[C@H]21 |
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InChI Identifier | InChI=1S/C27H42O4/c1-7-23(2)12-8-13-24(3)17(23)11-14-25(4)18-10-9-16-21(22(29)31-27(16,6)30)26(18,5)20(28)15-19(24)25/h17-20,28,30H,7-15H2,1-6H3/t17-,18-,19+,20-,23-,24-,25-,26+,27-/m0/s1 |
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InChI Key | SVISVOXFRVZRGG-NLGGWLQDSA-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 lactone
- Hydroxysteroid
- 17-hydroxysteroid
- 7-hydroxysteroid
- 7-alpha-hydroxysteroid
- 16-oxasteroid
- Steroid
- 2-furanone
- Cyclic alcohol
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Secondary alcohol
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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