Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 23:52:49 UTC |
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Updated at | 2022-09-02 23:52:49 UTC |
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NP-MRD ID | NP0164902 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (1r,2s,4r,8r,11s,14r,18s,21s,22r,23e,27s,28r)-27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate |
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Description | Methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,23E,27S,28R)-27-chloro-2,4-dihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-(propan-2-yl)-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]Hentriaconta-5,23-diene-8-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl (1r,2s,4r,8r,11s,14r,18s,21s,22r,23e,27s,28r)-27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate is found in Lobophytum pauciflorum. Based on a literature review very few articles have been published on methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,23E,27S,28R)-27-chloro-2,4-dihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-(propan-2-yl)-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]Hentriaconta-5,23-diene-8-carboxylate. |
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Structure | COC(=O)[C@@]12CC(C)=C3[C@H](\C=C(C)\CC[C@H](Cl)[C@@]4(C)CC[C@@H](O4)[C@@](C)(O)C[C@H]3O)[C@@H]1C(=O)C[C@@H](C)CCC[C@@H](C)C(=O)C[C@@H](C(C)C)C(=O)C2 InChI=1S/C41H63ClO8/c1-23(2)28-19-30(43)26(5)12-10-11-24(3)18-31(44)37-29-17-25(4)13-14-34(42)40(8)16-15-35(50-40)39(7,48)21-33(46)36(29)27(6)20-41(37,22-32(28)45)38(47)49-9/h17,23-24,26,28-29,33-35,37,46,48H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,28-,29-,33+,34-,35+,37+,39-,40+,41+/m0/s1 |
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Synonyms | Value | Source |
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Methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,23E,27S,28R)-27-chloro-2,4-dihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-(propan-2-yl)-31-oxatetracyclo[26.2.1.0,.0,]hentriaconta-5,23-diene-8-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 (1R,2S,4R,8R,11S,14R,18S,21S,22R,23E,27S,28R)-27-chloro-2,4-dihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-(propan-2-yl)-31-oxatetracyclo[26.2.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-8-carboxylate |
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Traditional Name | methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,23E,27S,28R)-27-chloro-2,4-dihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[26.2.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-8-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@@]12CC(C)=C3[C@H](\C=C(C)\CC[C@H](Cl)[C@@]4(C)CC[C@@H](O4)[C@@](C)(O)C[C@H]3O)[C@@H]1C(=O)C[C@@H](C)CCC[C@@H](C)C(=O)C[C@@H](C(C)C)C(=O)C2 |
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InChI Identifier | InChI=1S/C41H63ClO8/c1-23(2)28-19-30(43)26(5)12-10-11-24(3)18-31(44)37-29-17-25(4)13-14-34(42)40(8)16-15-35(50-40)39(7,48)21-33(46)36(29)27(6)20-41(37,22-32(28)45)38(47)49-9/h17,23-24,26,28-29,33-35,37,46,48H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,28-,29-,33+,34-,35+,37+,39-,40+,41+/m0/s1 |
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InChI Key | BEJASAFEMXKLJK-GHQVLQLVSA-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 triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Tertiary alcohol
- Tetrahydrofuran
- Methyl ester
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Cyclic ketone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Organic oxide
- Organohalogen compound
- Organochloride
- Organooxygen compound
- Alcohol
- Alkyl chloride
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Alkyl halide
- 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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