Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 06:40:25 UTC |
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Updated at | 2022-09-12 06:40:26 UTC |
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NP-MRD ID | NP0325706 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 5-(chloromethyl)-2,7-dihydroxy-12-methyl-10,17-dioxo-6,16,18,19-tetraoxapentacyclo[12.2.2.1⁴,⁷.1⁹,¹².0¹,¹⁵]icosane-5-carboxylate |
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Description | Methyl 5-(chloromethyl)-2,7-dihydroxy-12-methyl-10,17-dioxo-6,16,18,19-tetraoxapentacyclo[12.2.2.1⁴,⁷.1⁹,¹².0¹,¹⁵]Icosane-5-carboxylate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. methyl 5-(chloromethyl)-2,7-dihydroxy-12-methyl-10,17-dioxo-6,16,18,19-tetraoxapentacyclo[12.2.2.1⁴,⁷.1⁹,¹².0¹,¹⁵]icosane-5-carboxylate is found in Sinularia erecta. Methyl 5-(chloromethyl)-2,7-dihydroxy-12-methyl-10,17-dioxo-6,16,18,19-tetraoxapentacyclo[12.2.2.1⁴,⁷.1⁹,¹².0¹,¹⁵]Icosane-5-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1(CCl)OC2(O)CC1CC(O)C13OC1C(CC1(C)CC(=O)C(C2)O1)OC3=O InChI=1S/C20H25ClO10/c1-17-5-10(22)11(29-17)7-18(26)4-9(19(8-21,31-18)15(24)27-2)3-13(23)20-14(30-20)12(6-17)28-16(20)25/h9,11-14,23,26H,3-8H2,1-2H3 |
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Synonyms | Value | Source |
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Methyl 5-(chloromethyl)-2,7-dihydroxy-12-methyl-10,17-dioxo-6,16,18,19-tetraoxapentacyclo[12.2.2.1,.1,.0,]icosane-5-carboxylic acid | Generator | Methyl 5-(chloromethyl)-2,7-dihydroxy-12-methyl-10,17-dioxo-6,16,18,19-tetraoxapentacyclo[12.2.2.1⁴,⁷.1⁹,¹².0¹,¹⁵]icosane-5-carboxylic acid | Generator |
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Chemical Formula | C20H25ClO10 |
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Average Mass | 460.8600 Da |
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Monoisotopic Mass | 460.11362 Da |
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IUPAC Name | methyl 5-(chloromethyl)-2,7-dihydroxy-12-methyl-10,17-dioxo-6,16,18,19-tetraoxapentacyclo[12.2.2.1⁴,⁷.1⁹,¹².0¹,¹⁵]icosane-5-carboxylate |
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Traditional Name | methyl 5-(chloromethyl)-2,7-dihydroxy-12-methyl-10,17-dioxo-6,16,18,19-tetraoxapentacyclo[12.2.2.1⁴,⁷.1⁹,¹².0¹,¹⁵]icosane-5-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1(CCl)OC2(O)CC1CC(O)C13OC1C(CC1(C)CC(=O)C(C2)O1)OC3=O |
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InChI Identifier | InChI=1S/C20H25ClO10/c1-17-5-10(22)11(29-17)7-18(26)4-9(19(8-21,31-18)15(24)27-2)3-13(23)20-14(30-20)12(6-17)28-16(20)25/h9,11-14,23,26H,3-8H2,1-2H3 |
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InChI Key | YKWUYIMJNDVFPG-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolides and analogues |
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Sub Class | Not Available |
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Direct Parent | Macrolides and analogues |
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Alternative Parents | |
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Substituents | - Macrolide
- Para-dioxane
- Dicarboxylic acid or derivatives
- 3-furanone
- Gamma butyrolactone
- Methyl ester
- Tetrahydrofuran
- Carboxylic acid ester
- Hemiacetal
- Ketone
- Lactone
- Secondary alcohol
- Organoheterocyclic compound
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organohalogen compound
- Organic oxide
- Organochloride
- Organic oxygen compound
- Organooxygen compound
- Alkyl halide
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Alkyl chloride
- 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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