| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 01:03:12 UTC |
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| Updated at | 2022-09-11 01:03:13 UTC |
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| NP-MRD ID | NP0307726 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-tetradecahydrochryseno[1,2-c]furan-4-yl acetate |
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| Description | 18-Ethyl-6-hydroxy-1,6,10,14,18-pentamethyl-11-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-4-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. 8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-tetradecahydrochryseno[1,2-c]furan-4-yl acetate is found in Carteriospongia foliascens. 18-Ethyl-6-hydroxy-1,6,10,14,18-pentamethyl-11-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CCC1(C)CCCC2(C)C1CCC1(C)C2CC(=O)C2(C)C3COC(C)(O)C3C(CC12)OC(C)=O InChI=1S/C29H46O5/c1-8-25(3)11-9-12-26(4)20(25)10-13-27(5)21(26)15-23(31)28(6)18-16-33-29(7,32)24(18)19(14-22(27)28)34-17(2)30/h18-22,24,32H,8-16H2,1-7H3 |
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| Synonyms | | Value | Source |
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| 18-Ethyl-6-hydroxy-1,6,10,14,18-pentamethyl-11-oxo-7-oxapentacyclo[11.8.0.0,.0,.0,]henicosan-4-yl acetic acid | Generator | | 18-Ethyl-6-hydroxy-1,6,10,14,18-pentamethyl-11-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-4-yl acetic acid | Generator |
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| Chemical Formula | C29H46O5 |
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| Average Mass | 474.6820 Da |
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| Monoisotopic Mass | 474.33452 Da |
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| IUPAC Name | 18-ethyl-6-hydroxy-1,6,10,14,18-pentamethyl-11-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-4-yl acetate |
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| Traditional Name | 18-ethyl-6-hydroxy-1,6,10,14,18-pentamethyl-11-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-4-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CCC1(C)CCCC2(C)C1CCC1(C)C2CC(=O)C2(C)C3COC(C)(O)C3C(CC12)OC(C)=O |
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| InChI Identifier | InChI=1S/C29H46O5/c1-8-25(3)11-9-12-26(4)20(25)10-13-27(5)21(26)15-23(31)28(6)18-16-33-29(7,32)24(18)19(14-22(27)28)34-17(2)30/h18-22,24,32H,8-16H2,1-7H3 |
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| InChI Key | ASOJSYCLDMSCAP-UHFFFAOYSA-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
- Hydroxysteroid
- Oxosteroid
- 17-hydroxysteroid
- 7-oxosteroid
- Steroid
- 16-oxasteroid
- Tetrahydrofuran
- Carboxylic acid ester
- Ketone
- Hemiacetal
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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