Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 06:40:48 UTC |
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Updated at | 2022-09-10 06:40:48 UTC |
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NP-MRD ID | NP0296838 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 10,21-diisopropyl-7,18-dimethylpentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-1,3(12),4,6,8,13,15,17,19-nonaene-5,11,16-triol |
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Description | 7,18-Dimethyl-10,21-bis(propan-2-yl)pentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]Docosa-1,3(12),4(9),5,7,13,15(20),16,18-nonaene-5,11,16-triol belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. 10,21-diisopropyl-7,18-dimethylpentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-1,3(12),4,6,8,13,15,17,19-nonaene-5,11,16-triol is found in Curcuma parviflora. 7,18-Dimethyl-10,21-bis(propan-2-yl)pentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]Docosa-1,3(12),4(9),5,7,13,15(20),16,18-nonaene-5,11,16-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C1CC2=CC3=C(C=C2C2=C(O)C=C(C)C=C12)C(O)C(C(C)C)C1=CC(C)=CC(O)=C31 InChI=1S/C30H34O3/c1-14(2)19-11-18-12-22-23(13-20(18)28-21(19)7-16(5)9-25(28)31)30(33)27(15(3)4)24-8-17(6)10-26(32)29(22)24/h7-10,12-15,19,27,30-33H,11H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H34O3 |
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Average Mass | 442.5990 Da |
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Monoisotopic Mass | 442.25079 Da |
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IUPAC Name | 7,18-dimethyl-10,21-bis(propan-2-yl)pentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-1,3(12),4,6,8,13,15,17,19-nonaene-5,11,16-triol |
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Traditional Name | 10,21-diisopropyl-7,18-dimethylpentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-1,3(12),4,6,8,13,15,17,19-nonaene-5,11,16-triol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1CC2=CC3=C(C=C2C2=C(O)C=C(C)C=C12)C(O)C(C(C)C)C1=CC(C)=CC(O)=C31 |
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InChI Identifier | InChI=1S/C30H34O3/c1-14(2)19-11-18-12-22-23(13-20(18)28-21(19)7-16(5)9-25(28)31)30(33)27(15(3)4)24-8-17(6)10-26(32)29(22)24/h7-10,12-15,19,27,30-33H,11H2,1-6H3 |
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InChI Key | TZUNCSSGETYEPM-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenanthrenes and derivatives |
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Sub Class | Not Available |
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Direct Parent | Phenanthrenes and derivatives |
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Alternative Parents | |
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Substituents | - Phenanthrene
- 1-naphthol
- Naphthalene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Secondary alcohol
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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