Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 18:05:35 UTC |
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Updated at | 2022-09-04 18:05:35 UTC |
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NP-MRD ID | NP0199444 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,5-dihydroxy-6-[(1-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-3-yl 7-ethyl-1,1,7-trimethyl-decahydro-2h-phenanthrene-4a-carboxylate |
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Description | 4,5-Dihydroxy-6-[(1-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-3-yl 7-ethyl-1,1,7-trimethyl-tetradecahydrophenanthrene-4a-carboxylate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 4,5-dihydroxy-6-[(1-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-3-yl 7-ethyl-1,1,7-trimethyl-decahydro-2h-phenanthrene-4a-carboxylate is found in Catharanthus roseus. 4,5-Dihydroxy-6-[(1-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-3-yl 7-ethyl-1,1,7-trimethyl-tetradecahydrophenanthrene-4a-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCC1(C)CCC2C(CCC3C(C)(C)CCCC23C(=O)OC2COC(OC3=CC=C4C(C)=CC(C)=CC4=C3OC)C(O)C2O)C1 InChI=1S/C38H54O7/c1-8-37(6)17-14-27-24(20-37)10-13-30-36(4,5)15-9-16-38(27,30)35(41)45-29-21-43-34(32(40)31(29)39)44-28-12-11-25-23(3)18-22(2)19-26(25)33(28)42-7/h11-12,18-19,24,27,29-32,34,39-40H,8-10,13-17,20-21H2,1-7H3 |
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Synonyms | Value | Source |
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4,5-Dihydroxy-6-[(1-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-3-yl 7-ethyl-1,1,7-trimethyl-tetradecahydrophenanthrene-4a-carboxylic acid | Generator |
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Chemical Formula | C38H54O7 |
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Average Mass | 622.8430 Da |
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Monoisotopic Mass | 622.38695 Da |
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IUPAC Name | 4,5-dihydroxy-6-[(1-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-3-yl 7-ethyl-1,1,7-trimethyl-tetradecahydrophenanthrene-4a-carboxylate |
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Traditional Name | 4,5-dihydroxy-6-[(1-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-3-yl 7-ethyl-1,1,7-trimethyl-decahydro-2H-phenanthrene-4a-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CCC1(C)CCC2C(CCC3C(C)(C)CCCC23C(=O)OC2COC(OC3=CC=C4C(C)=CC(C)=CC4=C3OC)C(O)C2O)C1 |
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InChI Identifier | InChI=1S/C38H54O7/c1-8-37(6)17-14-27-24(20-37)10-13-30-36(4,5)15-9-16-38(27,30)35(41)45-29-21-43-34(32(40)31(29)39)44-28-12-11-25-23(3)18-22(2)19-26(25)33(28)42-7/h11-12,18-19,24,27,29-32,34,39-40H,8-10,13-17,20-21H2,1-7H3 |
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InChI Key | OCBBYXQKZNCDEX-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 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 | - Diterpenoid
- Pimarane diterpenoid
- Phenolic glycoside
- Phenanthrene
- Hydrophenanthrene
- O-glycosyl compound
- Glycosyl compound
- Naphthalene
- Anisole
- Alkyl aryl ether
- Benzenoid
- Oxane
- Monosaccharide
- 1,2-diol
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Ether
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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