Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 07:10:50 UTC |
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Updated at | 2022-09-05 07:10:51 UTC |
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NP-MRD ID | NP0209676 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (1s,4ar,4bs,7e,8r,8ar,9s,10ar)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-decahydro-2h-phenanthrene-1-carboxylate |
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Description | Methyl (1S,4aR,4bS,7E,8R,8aR,9S,10aR)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-tetradecahydrophenanthrene-1-carboxylate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. methyl (1s,4ar,4bs,7e,8r,8ar,9s,10ar)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-decahydro-2h-phenanthrene-1-carboxylate is found in Erythrophleum chlorostachys. Based on a literature review very few articles have been published on methyl (1S,4aR,4bS,7E,8R,8aR,9S,10aR)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-tetradecahydrophenanthrene-1-carboxylate. |
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Structure | COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC\C(=C/C(=O)N(C)CCO)[C@H](C)[C@H]3[C@@H](O)C[C@@H]12 InChI=1S/C24H39NO5/c1-15-16(13-20(28)25(4)11-12-26)7-8-17-21(15)18(27)14-19-23(17,2)9-6-10-24(19,3)22(29)30-5/h13,15,17-19,21,26-27H,6-12,14H2,1-5H3/b16-13+/t15-,17-,18-,19+,21+,23+,24-/m0/s1 |
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Synonyms | Value | Source |
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Methyl (1S,4ar,4BS,7E,8R,8ar,9S,10ar)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-tetradecahydrophenanthrene-1-carboxylic acid | Generator |
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Chemical Formula | C24H39NO5 |
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Average Mass | 421.5780 Da |
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Monoisotopic Mass | 421.28282 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 | COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC\C(=C/C(=O)N(C)CCO)[C@H](C)[C@H]3[C@@H](O)C[C@@H]12 |
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InChI Identifier | InChI=1S/C24H39NO5/c1-15-16(13-20(28)25(4)11-12-26)7-8-17-21(15)18(27)14-19-23(17,2)9-6-10-24(19,3)22(29)30-5/h13,15,17-19,21,26-27H,6-12,14H2,1-5H3/b16-13+/t15-,17-,18-,19+,21+,23+,24-/m0/s1 |
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InChI Key | WWNAKNLFTIEHKX-SMRDVDKPSA-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 diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Cassane diterpenoid
- Diterpenoid
- Hydrophenanthrene
- Phenanthrene
- Cyclic alcohol
- Methyl ester
- Tertiary carboxylic acid amide
- Carboxamide group
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Alkanolamine
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Primary alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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