Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 05:31:00 UTC |
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Updated at | 2022-09-05 05:31:00 UTC |
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NP-MRD ID | NP0208495 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (7r,8r,10s)-10-{[(2r,4s,5s,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2s,4s,5s,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione |
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Description | 1403-81-2 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. (7r,8r,10s)-10-{[(2r,4s,5s,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2s,4s,5s,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione is found in Streptomyces purpurascens. Based on a literature review very few articles have been published on 1403-81-2. |
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Structure | CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2[C@H]1O[C@H]1C[C@@H]([C@H](O)[C@H](C)O1)N(C)C)C(=O)C1=C(O)C=CC(O)=C1C3=O InChI=1S/C36H48N2O13/c1-8-36(47)13-20(50-21-11-16(37(4)5)29(41)14(2)48-21)25-28(35(36)51-22-12-17(38(6)7)30(42)15(3)49-22)34(46)27-26(33(25)45)31(43)23-18(39)9-10-19(40)24(23)32(27)44/h9-10,14-17,20-22,29-30,35,39-42,45-47H,8,11-13H2,1-7H3/t14-,15-,16-,17-,20-,21-,22-,29+,30+,35+,36+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C36H48N2O13 |
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Average Mass | 716.7810 Da |
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Monoisotopic Mass | 716.31564 Da |
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IUPAC Name | (7R,8R,10S)-10-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione |
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Traditional Name | (7R,8R,10S)-10-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7H-tetracene-5,12-dione |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2[C@H]1O[C@H]1C[C@@H]([C@H](O)[C@H](C)O1)N(C)C)C(=O)C1=C(O)C=CC(O)=C1C3=O |
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InChI Identifier | InChI=1S/C36H48N2O13/c1-8-36(47)13-20(50-21-11-16(37(4)5)29(41)14(2)48-21)25-28(35(36)51-22-12-17(38(6)7)30(42)15(3)49-22)34(46)27-26(33(25)45)31(43)23-18(39)9-10-19(40)24(23)32(27)44/h9-10,14-17,20-22,29-30,35,39-42,45-47H,8,11-13H2,1-7H3/t14-,15-,16-,17-,20-,21-,22-,29+,30+,35+,36+/m0/s1 |
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InChI Key | ZWVCTHFFGBPZIN-OCSXNPFMSA-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 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
- Anthracyclinone-skeleton
- Aminoglycoside core
- Tetracenequinone
- 9,10-anthraquinone
- 1,4-anthraquinone
- Anthracene
- Glycosyl compound
- O-glycosyl compound
- Tetralin
- Aryl ketone
- Amino saccharide
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monosaccharide
- Oxane
- Vinylogous acid
- Tertiary alcohol
- Tertiary aliphatic amine
- 1,2-aminoalcohol
- Ketone
- Tertiary amine
- Secondary alcohol
- Oxacycle
- Acetal
- Organoheterocyclic compound
- Polyol
- Amine
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- 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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