Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 14:35:45 UTC |
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Updated at | 2022-09-05 14:35:45 UTC |
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NP-MRD ID | NP0215107 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (8r)-10-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-8-ethyl-1,6,7,8,11-pentahydroxy-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione |
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Description | (8R)-10-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-8-ethyl-1,6,7,8,11-pentahydroxy-5,5a,7,8,9,10,11a,12-octahydrotetracene-5,12-dione belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. Based on a literature review very few articles have been published on (8R)-10-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-8-ethyl-1,6,7,8,11-pentahydroxy-5,5a,7,8,9,10,11a,12-octahydrotetracene-5,12-dione. |
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Structure | CC[C@@]1(O)CC(OC2CC(O)C(OC3CC(O)C(O)C(C)O3)C(C)O2)C2=C(O)C3C(C(O)=C2C1O)C(=O)C1=CC=CC(O)=C1C3=O InChI=1S/C32H40O14/c1-4-32(42)10-17(45-18-9-16(35)30(12(3)44-18)46-19-8-15(34)25(36)11(2)43-19)21-24(31(32)41)29(40)22-23(28(21)39)27(38)20-13(26(22)37)6-5-7-14(20)33/h5-7,11-12,15-19,22-23,25,30-31,33-36,39-42H,4,8-10H2,1-3H3/t11?,12?,15?,16?,17?,18?,19?,22?,23?,25?,30?,31?,32-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H40O14 |
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Average Mass | 648.6580 Da |
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Monoisotopic Mass | 648.24181 Da |
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IUPAC Name | (8R)-10-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-8-ethyl-1,6,7,8,11-pentahydroxy-5,5a,7,8,9,10,11a,12-octahydrotetracene-5,12-dione |
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Traditional Name | (8R)-10-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-8-ethyl-1,6,7,8,11-pentahydroxy-7,9,10,11a-tetrahydro-5aH-tetracene-5,12-dione |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@]1(O)CC(OC2CC(O)C(OC3CC(O)C(O)C(C)O3)C(C)O2)C2=C(O)C3C(C(O)=C2C1O)C(=O)C1=CC=CC(O)=C1C3=O |
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InChI Identifier | InChI=1S/C32H40O14/c1-4-32(42)10-17(45-18-9-16(35)30(12(3)44-18)46-19-8-15(34)25(36)11(2)43-19)21-24(31(32)41)29(40)22-23(28(21)39)27(38)20-13(26(22)37)6-5-7-14(20)33/h5-7,11-12,15-19,22-23,25,30-31,33-36,39-42H,4,8-10H2,1-3H3/t11?,12?,15?,16?,17?,18?,19?,22?,23?,25?,30?,31?,32-/m1/s1 |
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InChI Key | FLLAJQXTPWFRIO-FVTRUIGBSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Anthracyclines |
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Sub Class | Not Available |
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Direct Parent | Anthracyclines |
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Alternative Parents | |
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Substituents | - Anthracycline
- Tetracenequinone
- 1,4-anthraquinone
- 9,10-anthraquinone
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- Tetralin
- Naphthalene
- Aryl alkyl ketone
- Aryl ketone
- Quinone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Oxane
- Cyclitol or derivatives
- Vinylogous acid
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Enol
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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