Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:34:14 UTC |
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Updated at | 2022-09-07 20:34:15 UTC |
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NP-MRD ID | NP0255908 |
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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-1,4-dioxo-6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-13-yl acetate |
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Description | 18-Ethyl-6-hydroxy-1,6,10,14,18-pentamethyl-4,8-dioxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosa-2,5(9)-dien-11-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-1,4-dioxo-6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-13-yl acetate is found in Phyllospongia papyracea. 18-Ethyl-6-hydroxy-1,6,10,14,18-pentamethyl-4,8-dioxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosa-2,5(9)-dien-11-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(OC(C)=O)C2(C)C3=C(C(=O)C=C12)C(C)(O)OC3=O InChI=1S/C29H40O6/c1-8-25(3)11-9-12-26(4)18(25)10-13-27(5)19(26)15-21(34-16(2)30)28(6)20(27)14-17(31)22-23(28)24(32)35-29(22,7)33/h14,18-19,21,33H,8-13,15H2,1-7H3 |
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Synonyms | Value | Source |
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18-Ethyl-6-hydroxy-1,6,10,14,18-pentamethyl-4,8-dioxo-7-oxapentacyclo[11.8.0.0,.0,.0,]henicosa-2,5(9)-dien-11-yl acetic acid | Generator | 18-Ethyl-6-hydroxy-1,6,10,14,18-pentamethyl-4,8-dioxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosa-2,5(9)-dien-11-yl acetic acid | Generator |
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Chemical Formula | C29H40O6 |
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Average Mass | 484.6330 Da |
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Monoisotopic Mass | 484.28249 Da |
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IUPAC Name | 18-ethyl-6-hydroxy-1,6,10,14,18-pentamethyl-4,8-dioxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosa-2,5(9)-dien-11-yl acetate |
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Traditional Name | 18-ethyl-6-hydroxy-1,6,10,14,18-pentamethyl-4,8-dioxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosa-2,5(9)-dien-11-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CCC1(C)CCCC2(C)C1CCC1(C)C2CC(OC(C)=O)C2(C)C3=C(C(=O)C=C12)C(C)(O)OC3=O |
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InChI Identifier | InChI=1S/C29H40O6/c1-8-25(3)11-9-12-26(4)18(25)10-13-27(5)19(26)15-21(34-16(2)30)28(6)20(27)14-17(31)22-23(28)24(32)35-29(22,7)33/h14,18-19,21,33H,8-13,15H2,1-7H3 |
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InChI Key | LEXVBVVQWQXNHX-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
- Steroid lactone
- Hydroxysteroid
- 12-oxosteroid
- Oxosteroid
- 17-hydroxysteroid
- 16-oxasteroid
- Steroid
- 2-furanone
- Dicarboxylic acid or derivatives
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Ketone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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