Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 16:34:24 UTC |
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Updated at | 2022-09-03 16:34:25 UTC |
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NP-MRD ID | NP0178554 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 22-chloro-19,21-dihydroxy-5-isopropyl-8,12,17,21,25,30-hexamethyl-4,7,14-trioxo-26-oxatetracyclo[16.13.0.0²,¹⁵.0²⁵,²⁷]hentriaconta-17,30-diene-2-carboxylate |
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Description | Methyl 22-chloro-19,21-dihydroxy-8,12,17,21,25,30-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-26-oxatetracyclo[16.13.0.0²,¹⁵.0²⁵,²⁷]Hentriaconta-17,30-diene-2-carboxylate belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. methyl 22-chloro-19,21-dihydroxy-5-isopropyl-8,12,17,21,25,30-hexamethyl-4,7,14-trioxo-26-oxatetracyclo[16.13.0.0²,¹⁵.0²⁵,²⁷]hentriaconta-17,30-diene-2-carboxylate is found in Sarcophyton tortuosum. Methyl 22-chloro-19,21-dihydroxy-8,12,17,21,25,30-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-26-oxatetracyclo[16.13.0.0²,¹⁵.0²⁵,²⁷]Hentriaconta-17,30-diene-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C12CC(=O)C(CC(=O)C(C)CCCC(C)CC(=O)C1CC(C)=C1C2C=C(C)CCC2OC2(C)CCC(Cl)C(C)(O)CC1O)C(C)C InChI=1S/C41H63ClO8/c1-23(2)28-20-31(43)26(5)12-10-11-24(3)18-32(44)29-19-27(6)37-30(41(29,22-33(28)45)38(47)49-9)17-25(4)13-14-36-40(8,50-36)16-15-35(42)39(7,48)21-34(37)46/h17,23-24,26,28-30,34-36,46,48H,10-16,18-22H2,1-9H3 |
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Synonyms | Value | Source |
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Methyl 22-chloro-19,21-dihydroxy-8,12,17,21,25,30-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-26-oxatetracyclo[16.13.0.0,.0,]hentriaconta-17,30-diene-2-carboxylic acid | Generator | Methyl 22-chloro-19,21-dihydroxy-8,12,17,21,25,30-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-26-oxatetracyclo[16.13.0.0²,¹⁵.0²⁵,²⁷]hentriaconta-17,30-diene-2-carboxylic acid | Generator |
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Chemical Formula | C41H63ClO8 |
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Average Mass | 719.4000 Da |
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Monoisotopic Mass | 718.42115 Da |
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IUPAC Name | methyl 22-chloro-19,21-dihydroxy-8,12,17,21,25,30-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-26-oxatetracyclo[16.13.0.0²,¹⁵.0²⁵,²⁷]hentriaconta-17,30-diene-2-carboxylate |
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Traditional Name | methyl 22-chloro-19,21-dihydroxy-5-isopropyl-8,12,17,21,25,30-hexamethyl-4,7,14-trioxo-26-oxatetracyclo[16.13.0.0²,¹⁵.0²⁵,²⁷]hentriaconta-17,30-diene-2-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C12CC(=O)C(CC(=O)C(C)CCCC(C)CC(=O)C1CC(C)=C1C2C=C(C)CCC2OC2(C)CCC(Cl)C(C)(O)CC1O)C(C)C |
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InChI Identifier | InChI=1S/C41H63ClO8/c1-23(2)28-20-31(43)26(5)12-10-11-24(3)18-32(44)29-19-27(6)37-30(41(29,22-33(28)45)38(47)49-9)17-25(4)13-14-36-40(8,50-36)16-15-35(42)39(7,48)21-34(37)46/h17,23-24,26,28-30,34-36,46,48H,10-16,18-22H2,1-9H3 |
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InChI Key | JLHAOQMKTFIUTM-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 sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. |
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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 | Sesquaterpenoids |
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Direct Parent | Sesquaterpenoids |
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Alternative Parents | |
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Substituents | - Sesquaterpenoid
- Tertiary alcohol
- Methyl ester
- Carboxylic acid ester
- Chlorohydrin
- Halohydrin
- Ketone
- Secondary alcohol
- Cyclic ketone
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Alkyl chloride
- Alkyl halide
- Alcohol
- Organohalogen compound
- Organochloride
- 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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