| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 23:03:05 UTC |
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| Updated at | 2022-09-09 23:03:05 UTC |
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| NP-MRD ID | NP0291816 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,2r,5r,6r,9r,10r,13s,15s)-6,10-dimethyl-5-[(1r)-1-[(1r,2r)-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl acetate |
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| Description | (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]Nonadec-18-en-13-yl acetate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. (1s,2r,5r,6r,9r,10r,13s,15s)-6,10-dimethyl-5-[(1r)-1-[(1r,2r)-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl acetate is found in Sinularia maxima. Based on a literature review very few articles have been published on (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]Nonadec-18-en-13-yl acetate. |
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| Structure | CC(C)[C@@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@@]33OO[C@@]21C=C3)OC(C)=O InChI=1S/C31H48O4/c1-18(2)19(3)23-16-24(23)20(4)25-8-9-26-28(25,6)12-11-27-29(7)13-10-22(33-21(5)32)17-30(29)14-15-31(26,27)35-34-30/h14-15,18-20,22-27H,8-13,16-17H2,1-7H3/t19-,20-,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1 |
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| Synonyms | | Value | Source |
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| (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-Dimethyl-5-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-16,17-dioxapentacyclo[13.2.2.0,.0,.0,]nonadec-18-en-13-yl acetic acid | Generator |
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| Chemical Formula | C31H48O4 |
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| Average Mass | 484.7210 Da |
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| Monoisotopic Mass | 484.35526 Da |
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| IUPAC Name | (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-yl acetate |
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| Traditional Name | (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)[C@@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@@]33OO[C@@]21C=C3)OC(C)=O |
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| InChI Identifier | InChI=1S/C31H48O4/c1-18(2)19(3)23-16-24(23)20(4)25-8-9-26-28(25,6)12-11-27-29(7)13-10-22(33-21(5)32)17-30(29)14-15-31(26,27)35-34-30/h14-15,18-20,22-27H,8-13,16-17H2,1-7H3/t19-,20-,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1 |
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| InChI Key | JTWUHDUABHMRCG-UWQKGCGHSA-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 steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. |
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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 | Steroid esters |
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| Direct Parent | Steroid esters |
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| Alternative Parents | |
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| Substituents | - Steroid ester
- Sesquiterpenoid
- Ortho-dioxane
- Dialkyl peroxide
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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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