Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:48:45 UTC |
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Updated at | 2022-09-12 15:48:45 UTC |
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NP-MRD ID | NP0330448 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (20r)-4,20-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,22(26),23-dodecaene-5,13,16,24-tetrol |
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Description | (20R)-4,20-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]Octacosa-1(24),2,4,6,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. (20r)-4,20-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,22(26),23-dodecaene-5,13,16,24-tetrol is found in Herbertus dicranus. Based on a literature review very few articles have been published on (20R)-4,20-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]Octacosa-1(24),2,4,6,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol. |
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Structure | OC1=CC=C2CCC3=C(C=C(Cl)C(O)=C3)C3=CC=C(C[C@@H](Cl)C4=CC=C(O)C(=C4)C1=C2)C=C3O InChI=1S/C28H22Cl2O4/c29-23-10-16-2-6-19(27(33)11-16)20-14-24(30)28(34)13-17(20)4-1-15-3-7-25(31)21(9-15)22-12-18(23)5-8-26(22)32/h2-3,5-9,11-14,23,31-34H,1,4,10H2/t23-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H22Cl2O4 |
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Average Mass | 493.3800 Da |
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Monoisotopic Mass | 492.08951 Da |
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IUPAC Name | (20R)-4,20-dichloropentacyclo[20.2.2.1^{10,14}.1^{15,19}.0^{2,7}]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,22(26),23-dodecaene-5,13,16,24-tetrol |
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Traditional Name | (20R)-4,20-dichloropentacyclo[20.2.2.1^{10,14}.1^{15,19}.0^{2,7}]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,22(26),23-dodecaene-5,13,16,24-tetrol |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC=C2CCC3=C(C=C(Cl)C(O)=C3)C3=CC=C(C[C@@H](Cl)C4=CC=C(O)C(=C4)C1=C2)C=C3O |
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InChI Identifier | InChI=1S/C28H22Cl2O4/c29-23-10-16-2-6-19(27(33)11-16)20-14-24(30)28(34)13-17(20)4-1-15-3-7-25(31)21(9-15)22-12-18(23)5-8-26(22)32/h2-3,5-9,11-14,23,31-34H,1,4,10H2/t23-/m1/s1 |
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InChI Key | PPARFJUOIKBTCZ-HSZRJFAPSA-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 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | 1-hydroxy-4-unsubstituted benzenoids |
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Direct Parent | 1-hydroxy-4-unsubstituted benzenoids |
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Alternative Parents | |
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Substituents | - 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Aryl halide
- Aryl chloride
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Alkyl halide
- Alkyl chloride
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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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