Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 18:24:46 UTC |
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Updated at | 2022-09-04 18:24:46 UTC |
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NP-MRD ID | NP0199722 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,7s,8s,11s,13s,15s)-15-[(1s,4s,4as,8as)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4h-naphthalen-2-yl]-11-hydroxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0¹,¹³.0²,⁷]hexadec-9-en-8-yl acetate |
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Description | (1S,2S,7S,8S,11S,13S,15S)-15-[(1S,4S,4aS,8aS)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-11-hydroxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0¹,¹³.0²,⁷]Hexadec-9-en-8-yl acetate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. (1s,2s,7s,8s,11s,13s,15s)-15-[(1s,4s,4as,8as)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4h-naphthalen-2-yl]-11-hydroxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0¹,¹³.0²,⁷]hexadec-9-en-8-yl acetate is found in Cinnamosma fragrans. Based on a literature review very few articles have been published on (1S,2S,7S,8S,11S,13S,15S)-15-[(1S,4S,4aS,8aS)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-11-hydroxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0¹,¹³.0²,⁷]Hexadec-9-en-8-yl acetate. |
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Structure | CC(=O)O[C@H]1C=C2[C@@H](O)O[C@H]3O[C@H](O[C@@]23[C@@]2(C)CCCC(C)(C)[C@H]12)C1=C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)C=O InChI=1S/C34H48O10/c1-18(36)40-22-15-20-26(38)42-28-34(20,32(8)14-10-12-30(5,6)25(22)32)44-27(43-28)21-16-23(41-19(2)37)24-29(3,4)11-9-13-31(24,7)33(21,39)17-35/h15-17,22-28,38-39H,9-14H2,1-8H3/t22-,23-,24-,25-,26-,27+,28-,31-,32-,33+,34-/m0/s1 |
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Synonyms | Value | Source |
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(1S,2S,7S,8S,11S,13S,15S)-15-[(1S,4S,4AS,8as)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-11-hydroxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0,.0,]hexadec-9-en-8-yl acetic acid | Generator |
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Chemical Formula | C34H48O10 |
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Average Mass | 616.7480 Da |
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Monoisotopic Mass | 616.32475 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(=O)O[C@H]1C=C2[C@@H](O)O[C@H]3O[C@H](O[C@@]23[C@@]2(C)CCCC(C)(C)[C@H]12)C1=C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)C=O |
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InChI Identifier | InChI=1S/C34H48O10/c1-18(36)40-22-15-20-26(38)42-28-34(20,32(8)14-10-12-30(5,6)25(22)32)44-27(43-28)21-16-23(41-19(2)37)24-29(3,4)11-9-13-31(24,7)33(21,39)17-35/h15-17,22-28,38-39H,9-14H2,1-8H3/t22-,23-,24-,25-,26-,27+,28-,31-,32-,33+,34-/m0/s1 |
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InChI Key | ASRYDWWUAZEWIH-VQNZSJPESA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Dicarboxylic acids and derivatives |
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Direct Parent | Dicarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Dicarboxylic acid or derivatives
- Tetrahydrofuran
- Tertiary alcohol
- Meta-dioxolane
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Alcohol
- 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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