Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 18:01:08 UTC |
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Updated at | 2022-09-03 18:01:08 UTC |
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NP-MRD ID | NP0179781 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {[8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid |
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Description | {[8,19-Bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review very few articles have been published on {[8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid. |
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Structure | CC1CCCCC(CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)C(OC(O)=N)C(C)CCCCC(CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)C1OC(O)=N InChI=1S/C38H54Cl4N2O8/c1-21-9-3-5-11-23(13-7-15-31(39)40)34-29(47)19-26(20-30(34)48)36(52-38(44)50)22(2)10-4-6-12-24(14-8-16-32(41)42)33-27(45)17-25(18-28(33)46)35(21)51-37(43)49/h17-24,31-32,35-36,45-48H,3-16H2,1-2H3,(H2,43,49)(H2,44,50) |
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Synonyms | Value | Source |
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{[8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2,]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidate | Generator |
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Chemical Formula | C38H54Cl4N2O8 |
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Average Mass | 808.6600 Da |
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Monoisotopic Mass | 806.26343 Da |
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IUPAC Name | {[8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid |
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Traditional Name | {[8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1CCCCC(CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)C(OC(O)=N)C(C)CCCCC(CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)C1OC(O)=N |
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InChI Identifier | InChI=1S/C38H54Cl4N2O8/c1-21-9-3-5-11-23(13-7-15-31(39)40)34-29(47)19-26(20-30(34)48)36(52-38(44)50)22(2)10-4-6-12-24(14-8-16-32(41)42)33-27(45)17-25(18-28(33)46)35(21)51-37(43)49/h17-24,31-32,35-36,45-48H,3-16H2,1-2H3,(H2,43,49)(H2,44,50) |
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InChI Key | KQQDTKLGLAIGOF-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 | Not Available |
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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
- Polyol
- Carboximidic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Imine
- 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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